4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid

C97H125N12O21S2+ — CID 157201612

About 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid

4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid (PubChem CID 157201612) has the molecular formula C97H125N12O21S2+ and a molecular weight of 1859.26 g/mol. Its IUPAC name is 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid
• PubChem CID: 157201612
• Molecular Formula: C97H125N12O21S2+
• Molecular Weight: 1859.26 g/mol
• Exact Mass: 1857.85
• IUPAC Name: 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(c3ccc(C(=O)NCCCC[C@H](NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CCC(=O)O)CC(=O)c4cccc(NC(=O)N[C@@H]5CN(C6CCCCC6)c6ccccc6N(CC(=O)C(C)(C)C)C5=O)c4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC1)=[N+]2CCCCS(=O)(=O)O
• InChI: InChI=1S/C97H124N12O21S2/c1-61-37-45-77-71(55-61)97(7,8)82(107(77)52-19-21-54-132(128,129)130)47-43-63-26-22-25-62(42-46-81-96(5,6)70-31-12-13-34-76(70)106(81)51-18-20-53-131(125,126)127)86(63)64-38-40-65(41-39-64)87(116)99-49-17-16-32-73(92(121)122)103-90(119)74(58-85(114)115)104-89(118)72(33-24-50-100-93(98)123)102-88(117)67(44-48-84(112)113)57-80(110)66-27-23-28-68(56-66)101-94(124)105-75-59-108(69-29-10-9-11-30-69)78-35-14-15-36-79(78)109(91(75)120)60-83(111)95(2,3)4/h12-15,23,27-28,31,34-43,45-47,55-56,67,69,72-75H,9-11,16-22,24-26,29-30,32-33,44,48-54,57-60H2,1-8H3,(H13-,98,99,100,101,102,103,104,105,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130)/p+1/t67?,72?,73-,74?,75+/m0/s1
• InChIKey: UJZODKHYZFNGGK-REYSDOSCSA-O
• XLogP: 11.92
• TPSA: 497.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.26
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid?

The IUPAC name of 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid (CID 157201612) is 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid.

What is the SMILES notation for 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid?

The canonical SMILES for 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid is Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(c3ccc(C(=O)NCCCC[C@H](NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CCC(=O)O)CC(=O)c4cccc(NC(=O)N[C@@H]5CN(C6CCCCC6)c6ccccc6N(CC(=O)C(C)(C)C)C5=O)c4)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC1)=[N+]2CCCCS(=O)(=O)O.

What is the InChIKey of 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid?

The InChIKey is UJZODKHYZFNGGK-REYSDOSCSA-O. The full InChI is InChI=1S/C97H124N12O21S2/c1-61-37-45-77-71(55-61)97(7,8)82(107(77)52-19-21-54-132(128,129)130)47-43-63-26-22-25-62(42-46-81-96(5,6)70-31-12-13-34-76(70)106(81)51-18-20-53-131(125,126)127)86(63)64-38-40-65(41-39-64)87(116)99-49-17-16-32-73(92(121)122)103-90(119)74(58-85(114)115)104-89(118)72(33-24-50-100-93(98)123)102-88(117)67(44-48-84(112)113)57-80(110)66-27-23-28-68(56-66)101-94(124)105-75-59-108(69-29-10-9-11-30-69)78-35-14-15-36-79(78)109(91(75)120)60-83(111)95(2,3)4/h12-15,23,27-28,31,34-43,45-47,55-56,67,69,72-75H,9-11,16-22,24-26,29-30,32-33,44,48-54,57-60H2,1-8H3,(H13-,98,99,100,101,102,103,104,105,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130)/p+1/t67?,72?,73-,74?,75+/m0/s1.

What are the key properties of 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid?

4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid has a molecular weight of 1859.26 g/mol, XLogP of 11.92, 44 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(carbamoylamino)-1-[[3-carboxy-1-[[(1S)-1-carboxy-5-[[4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]benzoyl]amino]pentyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]-6-[3-[[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-6-oxohexanoic acid is sourced from PubChem (CID 157201612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).