(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

C72H87ClN12O19 — CID 157133413

About (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid

(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (PubChem CID 157133413) has the molecular formula C72H87ClN12O19 and a molecular weight of 1460.01 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• PubChem CID: 157133413
• Molecular Formula: C72H87ClN12O19
• Molecular Weight: 1460.01 g/mol
• Exact Mass: 1458.59
• IUPAC Name: (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• SMILES: Cc1cccc2c(OC(=O)N(CCCC[C@H](N)C(=O)O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(O)cc3)ncc2[nH]1
• InChI: InChI=1S/C72H87ClN12O19/c1-43(2)64(81-70(96)102-34-33-101-32-31-100-30-29-99-28-27-84-60(88)21-22-61(84)89)57(87)36-47(10-8-23-76-69(75)95)66(91)78-50-17-13-45(14-18-50)42-103-71(97)82(4)25-26-83(24-6-5-12-53(74)68(93)94)72(98)104-58-38-56-63(62-44(3)9-7-11-52(58)62)49(39-73)41-85(56)67(92)54-35-48-37-59(77-40-55(48)79-54)80-65(90)46-15-19-51(86)20-16-46/h7,9,11,13-22,35,37-38,40,43,47,49,53,64,79,86H,5-6,8,10,12,23-34,36,39,41-42,74H2,1-4H3,(H,78,91)(H,81,96)(H,93,94)(H3,75,76,95)(H,77,80,90)/t47-,49-,53+,64+/m1/s1
• InChIKey: NCRFMZJCXBLEAR-BDFCROLZSA-N
• XLogP: 7.30
• TPSA: 425.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 39
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.01
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (CID 157133413) is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is Cc1cccc2c(OC(=O)N(CCCC[C@H](N)C(=O)O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(O)cc3)ncc2[nH]1.

What is the InChIKey of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

The InChIKey is NCRFMZJCXBLEAR-BDFCROLZSA-N. The full InChI is InChI=1S/C72H87ClN12O19/c1-43(2)64(81-70(96)102-34-33-101-32-31-100-30-29-99-28-27-84-60(88)21-22-61(84)89)57(87)36-47(10-8-23-76-69(75)95)66(91)78-50-17-13-45(14-18-50)42-103-71(97)82(4)25-26-83(24-6-5-12-53(74)68(93)94)72(98)104-58-38-56-63(62-44(3)9-7-11-52(58)62)49(39-73)41-85(56)67(92)54-35-48-37-59(77-40-55(48)79-54)80-65(90)46-15-19-51(86)20-16-46/h7,9,11,13-22,35,37-38,40,43,47,49,53,64,79,86H,5-6,8,10,12,23-34,36,39,41-42,74H2,1-4H3,(H,78,91)(H,81,96)(H,93,94)(H3,75,76,95)(H,77,80,90)/t47-,49-,53+,64+/m1/s1.

What are the key properties of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid?

(2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid has a molecular weight of 1460.01 g/mol, XLogP of 7.30, 39 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 157133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).