[(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C53H57ClN10O9 — CID 121382251

About [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 121382251) has the molecular formula C53H57ClN10O9 and a molecular weight of 1013.55 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 121382251
• Molecular Formula: C53H57ClN10O9
• Molecular Weight: 1013.55 g/mol
• Exact Mass: 1012.40
• IUPAC Name: [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)/C(=N/[C@H](C=O)CCCCN)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1
• InChI: InChI=1S/C53H57ClN10O9/c1-61-23-25-62(26-24-61)53(72)73-44-29-43-48(40-11-5-4-10-39(40)44)35(30-54)31-64(43)52(71)42-28-34-27-37(17-18-41(34)59-42)58-50(69)33-13-15-36(16-14-33)57-51(70)49(56-38(32-65)9-6-7-21-55)60-45(66)12-3-2-8-22-63-46(67)19-20-47(63)68/h4-5,10-11,13-20,27-29,32,35,38,59H,2-3,6-9,12,21-26,30-31,55H2,1H3,(H,57,70)(H,58,69)(H,56,60,66)/t35-,38+/m1/s1
• InChIKey: ZHCXIEIBHUKEHY-UXMGRTHOSA-N
• XLogP: 5.94
• TPSA: 249.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 121382251) is [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)/C(=N/[C@H](C=O)CCCCN)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1.

What is the InChIKey of [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is ZHCXIEIBHUKEHY-UXMGRTHOSA-N. The full InChI is InChI=1S/C53H57ClN10O9/c1-61-23-25-62(26-24-61)53(72)73-44-29-43-48(40-11-5-4-10-39(40)44)35(30-54)31-64(43)52(71)42-28-34-27-37(17-18-41(34)59-42)58-50(69)33-13-15-36(16-14-33)57-51(70)49(56-38(32-65)9-6-7-21-55)60-45(66)12-3-2-8-22-63-46(67)19-20-47(63)68/h4-5,10-11,13-20,27-29,32,35,38,59H,2-3,6-9,12,21-26,30-31,55H2,1H3,(H,57,70)(H,58,69)(H,56,60,66)/t35-,38+/m1/s1.

What are the key properties of [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1013.55 g/mol, XLogP of 5.94, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[[4-[[2-[(2S)-6-amino-1-oxohexan-2-yl]imino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121382251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).