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

C64H75ClN12O17 — CID 88899525

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

[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 88899525) has the molecular formula C64H75ClN12O17 and a molecular weight of 1319.82 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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 88899525
• Molecular Formula: C64H75ClN12O17
• Molecular Weight: 1319.82 g/mol
• Exact Mass: 1318.51
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)C4=CC=C(O)CC4)ncc3[nH]2)cc1
• InChI: InChI=1S/C64H75ClN12O17/c1-38(2)56(73-62(87)92-30-29-91-27-24-76-53(80)18-19-54(76)81)59(84)71-47(9-6-20-67-61(66)86)58(83)69-43-14-10-39(11-15-43)37-93-63(88)74(3)21-22-75(23-26-90-28-25-78)64(89)94-51-33-50-55(46-8-5-4-7-45(46)51)42(34-65)36-77(50)60(85)48-31-41-32-52(68-35-49(41)70-48)72-57(82)40-12-16-44(79)17-13-40/h4-5,7-8,10-12,14-16,18-19,31-33,35,38,42,47,56,70,78-79H,6,9,13,17,20-30,34,36-37H2,1-3H3,(H,69,83)(H,71,84)(H,73,87)(H3,66,67,86)(H,68,72,82)/t42-,47+,56+/m1/s1
• InChIKey: MOEVBCUATCOAGV-SSVOYNGTSA-N
• XLogP: 5.44
• TPSA: 385.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1319.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	9
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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 88899525) is [(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is CC(C)[C@H](NC(=O)OCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(CCOCCO)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)C4=CC=C(O)CC4)ncc3[nH]2)cc1.

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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is MOEVBCUATCOAGV-SSVOYNGTSA-N. The full InChI is InChI=1S/C64H75ClN12O17/c1-38(2)56(73-62(87)92-30-29-91-27-24-76-53(80)18-19-54(76)81)59(84)71-47(9-6-20-67-61(66)86)58(83)69-43-14-10-39(11-15-43)37-93-63(88)74(3)21-22-75(23-26-90-28-25-78)64(89)94-51-33-50-55(46-8-5-4-7-45(46)51)42(34-65)36-77(50)60(85)48-31-41-32-52(68-35-49(41)70-48)72-57(82)40-12-16-44(79)17-13-40/h4-5,7-8,10-12,14-16,18-19,31-33,35,38,42,47,56,70,78-79H,6,9,13,17,20-30,34,36-37H2,1-3H3,(H,69,83)(H,71,84)(H,73,87)(H3,66,67,86)(H,68,72,82)/t42-,47+,56+/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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

[(1S)-1-(chloromethyl)-3-[5-[(4-hydroxycyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1319.82 g/mol, XLogP of 5.44, 31 rotatable bonds, 9 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]-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 88899525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).