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

C66H75ClN12O16 — CID 147175491

About (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (PubChem CID 147175491) has the molecular formula C66H75ClN12O16 and a molecular weight of 1327.85 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid
• PubChem CID: 147175491
• Molecular Formula: C66H75ClN12O16
• Molecular Weight: 1327.85 g/mol
• Exact Mass: 1326.51
• IUPAC Name: (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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)OCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(O)cc3)cnc2[nH]1
• InChI: InChI=1S/C66H75ClN12O16/c1-37(2)57(75-64(90)93-28-27-78-53(82)21-22-54(78)83)51(81)31-41(10-8-23-70-63(69)89)60(85)72-44-17-13-39(14-18-44)36-94-65(91)76(4)25-26-77(24-6-5-12-48(68)62(87)88)66(92)95-52-32-50-56(55-38(3)9-7-11-47(52)55)43(33-67)35-79(50)61(86)49-30-42-29-45(34-71-58(42)74-49)73-59(84)40-15-19-46(80)20-16-40/h7,9,11,13-22,29-30,32,34,37,41,43,48,57,80H,5-6,8,10,12,23-28,31,33,35-36,68H2,1-4H3,(H,71,74)(H,72,85)(H,73,84)(H,75,90)(H,87,88)(H3,69,70,89)/t41-,43-,48+,57+/m1/s1
• InChIKey: BYOFQZYDINOLIU-FOMWVIMUSA-N
• XLogP: 7.26
• TPSA: 397.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1327.85
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid (CID 147175491) is (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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)OCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(O)cc3)cnc2[nH]1.

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

The InChIKey is BYOFQZYDINOLIU-FOMWVIMUSA-N. The full InChI is InChI=1S/C66H75ClN12O16/c1-37(2)57(75-64(90)93-28-27-78-53(82)21-22-54(78)83)51(81)31-41(10-8-23-70-63(69)89)60(85)72-44-17-13-39(14-18-44)36-94-65(91)76(4)25-26-77(24-6-5-12-48(68)62(87)88)66(92)95-52-32-50-56(55-38(3)9-7-11-47(52)55)43(33-67)35-79(50)61(86)49-30-42-29-45(34-71-58(42)74-49)73-59(84)40-15-19-46(80)20-16-40/h7,9,11,13-22,29-30,32,34,37,41,43,48,57,80H,5-6,8,10,12,23-28,31,33,35-36,68H2,1-4H3,(H,71,74)(H,72,85)(H,73,84)(H,75,90)(H,87,88)(H3,69,70,89)/t41-,43-,48+,57+/m1/s1.

What are the key properties of (2S)-2-amino-6-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid has a molecular weight of 1327.85 g/mol, XLogP of 7.26, 30 rotatable bonds, 9 hydrogen bond donors, and 17 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-(2,5-dioxopyrrol-1-yl)ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl-[[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxybenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl]amino]hexanoic acid is sourced from PubChem (CID 147175491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).