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(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3S,6S,9S,13E)-9-(carboxymethyl)-3-methyl-6-(2-methylpropyl)-2,5,8-trioxo-1,4,7,10-tetrazacyclopentadec-13-en-1-yl]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

PubChem CID
155520093
Structure
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3S,6S,9S,13E)-9-(carboxymethyl)-3-methyl-6-(2-methylpropyl)-2,5,8-trioxo-1,4,7,10-tetrazacyclopentadec-13-en-1-yl]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid_small.png
Molecular Formula
Synonyms
  • CHEMBL4524475
  • BDBM50537295
Molecular Weight
966.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2021-02-17
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3S,6S,9S,13E)-9-(carboxymethyl)-3-methyl-6-(2-methylpropyl)-2,5,8-trioxo-1,4,7,10-tetrazacyclopentadec-13-en-1-yl]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic 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

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3S,6S,9S,13E)-9-(carboxymethyl)-3-methyl-6-(2-methylpropyl)-2,5,8-trioxo-1,4,7,10-tetrazacyclopentadec-13-en-1-yl]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.01.04)

2.1.2 InChI

InChI=1S/C42H71N13O13/c1-21(2)17-27-37(64)50-24(6)41(68)55(16-9-7-8-14-47-26(19-32(57)58)36(63)53-27)30(11-10-15-48-42(45)46)40(67)49-23(5)35(62)52-28(18-22(3)4)38(65)54-29(20-33(59)60)39(66)51-25(34(44)61)12-13-31(43)56/h7,9,21-30,47H,8,10-20H2,1-6H3,(H2,43,56)(H2,44,61)(H,49,67)(H,50,64)(H,51,66)(H,52,62)(H,53,63)(H,54,65)(H,57,58)(H,59,60)(H4,45,46,48)/b9-7+/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

2.1.3 InChIKey

HNMGNQLZEXZQMB-OTZFQDRUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.01.04)

2.1.4 SMILES

C[C@H]1C(=O)N(C/C=C/CCN[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C42H71N13O13
Computed by PubChem 2.1 (PubChem release 2021.01.04)

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
966.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Exact Mass
Property Value
965.52942937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
965.52942937 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
432Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1870
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
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
1
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 2021.01.04)

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