[(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C74H88ClN15O20 — CID 157361415

About [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

[(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 157361415) has the molecular formula C74H88ClN15O20 and a molecular weight of 1543.06 g/mol. Its IUPAC name is [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 157361415
• Molecular Formula: C74H88ClN15O20
• Molecular Weight: 1543.06 g/mol
• Exact Mass: 1541.60
• IUPAC Name: [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCn4cc(CNC(=O)OCCOCCN5C(=O)C=CC5=O)nn4)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3ccc(O)cc3)ncc2[nH]1
• InChI: InChI=1S/C74H88ClN15O20/c1-45(2)66(83-72(101)108-34-32-105-28-24-88-43-53(84-85-88)40-79-71(100)107-33-31-106-29-25-89-62(94)18-19-63(89)95)59(93)36-49(8-6-20-77-70(76)99)68(97)80-52-14-10-47(11-15-52)44-109-73(102)86(4)21-22-87(23-27-104-30-26-91)74(103)110-60-38-58-65(64-46(3)7-5-9-55(60)64)51(39-75)42-90(58)69(98)56-35-50-37-61(78-41-57(50)81-56)82-67(96)48-12-16-54(92)17-13-48/h5,7,9-19,35,37-38,41,43,45,49,51,66,81,91-92H,6,8,20-34,36,39-40,42,44H2,1-4H3,(H,79,100)(H,80,97)(H,83,101)(H3,76,77,99)(H,78,82,96)/t49-,51-,66+/m1/s1
• InChIKey: OPMQAMOYRSRJGW-OUQLIGAHSA-N
• XLogP: 6.23
• TPSA: 451.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1543.06
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 157361415) is [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)OCCOCCn4cc(CNC(=O)OCCOCCN5C(=O)C=CC5=O)nn4)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 [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is OPMQAMOYRSRJGW-OUQLIGAHSA-N. The full InChI is InChI=1S/C74H88ClN15O20/c1-45(2)66(83-72(101)108-34-32-105-28-24-88-43-53(84-85-88)40-79-71(100)107-33-31-106-29-25-89-62(94)18-19-63(89)95)59(93)36-49(8-6-20-77-70(76)99)68(97)80-52-14-10-47(11-15-52)44-109-73(102)86(4)21-22-87(23-27-104-30-26-91)74(103)110-60-38-58-65(64-46(3)7-5-9-55(60)64)51(39-75)42-90(58)69(98)56-35-50-37-61(78-41-57(50)81-56)82-67(96)48-12-16-54(92)17-13-48/h5,7,9-19,35,37-38,41,43,45,49,51,66,81,91-92H,6,8,20-34,36,39-40,42,44H2,1-4H3,(H,79,100)(H,80,97)(H,83,101)(H3,76,77,99)(H,78,82,96)/t49-,51-,66+/m1/s1.

What are the key properties of [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

[(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1543.06 g/mol, XLogP of 6.23, 40 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[4-[[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxycarbonylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 157361415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).