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(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-20,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

PubChem CID
166633329
Structure
(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-20,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL5090616
  • BDBM50581247
Molecular Weight
1690.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-03-02
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-20,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(1R,4S,7S,13S,16S,19R,24R,27S,30S,33S,40R)-40-[(2-aminoacetyl)amino]-27-(3-amino-3-oxopropyl)-33-[3-(carbamoylamino)propyl]-13-(carboxymethyl)-4-[3-(diaminomethylideneamino)propyl]-16-[(1R)-1-hydroxyethyl]-30-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,26,29,32,35,41-decaoxo-20,22,37,39-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontane-24-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C62H88IN19O21S4/c1-28(83)46-54(97)75-37(22-45(88)89)59(100)82-18-4-7-41(82)53(96)73-34(5-2-16-69-61(66)67)48(91)77-39-24-104-26-106-57(79-44(87)23-64)56(99)81-58(55(98)80-46)107-27-105-25-40(52(95)76-38(60(101)102)20-29-8-11-31(84)12-9-29)78-49(92)35(13-15-43(65)86)72-50(93)36(21-30-10-14-42(85)32(63)19-30)74-47(90)33(71-51(39)94)6-3-17-70-62(68)103/h8-12,14,19,28,33-41,46,57-58,83-85H,2-7,13,15-18,20-27,64H2,1H3,(H2,65,86)(H,71,94)(H,72,93)(H,73,96)(H,74,90)(H,75,97)(H,76,95)(H,77,91)(H,78,92)(H,79,87)(H,80,98)(H,81,99)(H,88,89)(H,101,102)(H4,66,67,69)(H3,68,70,103)/t28-,33+,34+,35+,36+,37+,38+,39+,40+,41+,46+,57-,58-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SFUHDBQLPGPTLQ-VTFVRZGSSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSCS[C@H](C(=O)N[C@@H](C(=O)N1)SCSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=O)N)CC4=CC(=C(C=C4)O)I)CCC(=O)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)NC(=O)CN)CCCN=C(N)N)CC(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C62H88IN19O21S4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1690.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-6.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
27
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
23
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1689.43297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1689.43297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
766 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
107
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
3200
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
13
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEMBL Target Tree

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS