[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C66H79ClN12O17 — CID 88899503

About [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 88899503) has the molecular formula C66H79ClN12O17 and a molecular weight of 1347.88 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 88899503
• Molecular Formula: C66H79ClN12O17
• Molecular Weight: 1347.88 g/mol
• Exact Mass: 1346.54
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)C3=CC=C(O)CC3)ncc2[nH]1
• InChI: InChI=1S/C66H79ClN12O17/c1-39(2)58(75-64(88)94-31-30-93-29-28-92-27-26-91-25-24-78-54(81)19-20-55(78)82)61(85)73-48(10-7-21-69-63(68)87)60(84)71-45-15-11-41(12-16-45)38-95-65(89)76(4)22-23-77(5)66(90)96-52-34-51-57(56-40(3)8-6-9-47(52)56)44(35-67)37-79(51)62(86)49-32-43-33-53(70-36-50(43)72-49)74-59(83)42-13-17-46(80)18-14-42/h6,8-9,11-13,15-17,19-20,32-34,36,39,44,48,58,72,80H,7,10,14,18,21-31,35,37-38H2,1-5H3,(H,71,84)(H,73,85)(H,75,88)(H3,68,69,87)(H,70,74,83)/t44-,48+,58+/m1/s1
• InChIKey: WTNKOJUPYCNNTB-FYCXHLHKSA-N
• XLogP: 6.40
• TPSA: 374.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.88
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 88899503) is [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)N(C)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)C3=CC=C(O)CC3)ncc2[nH]1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is WTNKOJUPYCNNTB-FYCXHLHKSA-N. The full InChI is InChI=1S/C66H79ClN12O17/c1-39(2)58(75-64(88)94-31-30-93-29-28-92-27-26-91-25-24-78-54(81)19-20-55(78)82)61(85)73-48(10-7-21-69-63(68)87)60(84)71-45-15-11-41(12-16-45)38-95-65(89)76(4)22-23-77(5)66(90)96-52-34-51-57(56-40(3)8-6-9-47(52)56)44(35-67)37-79(51)62(86)49-32-43-33-53(70-36-50(43)72-49)74-59(83)42-13-17-46(80)18-14-42/h6,8-9,11-13,15-17,19-20,32-34,36,39,44,48,58,72,80H,7,10,14,18,21-31,35,37-38H2,1-5H3,(H,71,84)(H,73,85)(H,75,88)(H3,68,69,87)(H,70,74,83)/t44-,48+,58+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1347.88 g/mol, XLogP of 6.40, 32 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 88899503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).