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5-[6-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]hexylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate

PubChem CID
145946870
Structure
5-[6-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]hexylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate_small.png
Molecular Formula
Synonyms
CHEMBL4301077
Molecular Weight
1321.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2020-03-06
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-[6-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]hexylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate.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

5-[6-[[(5S)-6-[[(2S)-3-(1-benzyl-3-methylimidazol-1-ium-4-yl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]amino]-5-[[2-(2-imino-3-methyl-1,3-thiazol-4-yl)acetyl]amino]-6-oxohexyl]carbamoylamino]hexylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C66H89N13O10S3/c1-8-78(9-2)48-24-27-53-58(38-48)89-59-39-49(79(10-3)11-4)25-28-54(59)62(53)55-29-26-52(41-60(55)92(86,87)88)91(84,85)70-34-19-13-12-18-32-68-66(83)69-33-20-17-23-56(72-61(80)40-51-44-90-65(67)76(51)7)63(81)73-57(64(82)71-47-30-35-74(5)36-31-47)37-50-43-77(45-75(50)6)42-46-21-15-14-16-22-46/h14-16,21-22,24-29,38-39,41,43-45,47,56-57,67,70H,8-13,17-20,23,30-37,40,42H2,1-7H3,(H4-2,68,69,71,72,73,80,81,82,83,86,87,88)/p+1/t56-,57-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

SFNLJILINKEPEV-KXLPFTAXSA-O
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCCNC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC5=C[N+](=CN5C)CC6=CC=CC=C6)C(=O)NC7CCN(CC7)C)NC(=O)CC8=CSC(=N)N8C)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C66H90N13O10S3+
Computed by PubChem 2.2 (PubChem release 2024.11.20)

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
1321.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
31
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
1320.60957464 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
1320.60957464 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
328 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
92
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2850
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 2019.06.18)

5 Classification

5.1 MolGenie Organic Chemistry Ontology

6 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