[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C57H65ClN10O10 — CID 89399359

About [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89399359) has the molecular formula C57H65ClN10O10 and a molecular weight of 1085.66 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 89399359
• Molecular Formula: C57H65ClN10O10
• Molecular Weight: 1085.66 g/mol
• Exact Mass: 1084.46
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C57H65ClN10O10/c1-6-10-43(64-52(72)34(4)59-55(75)44(27-33(2)3)63-48(69)13-9-22-67-49(70)20-21-50(67)71)54(74)60-38-16-14-35(15-17-38)53(73)61-39-18-19-42-36(28-39)29-45(62-42)56(76)68-32-37(31-58)51-41-12-8-7-11-40(41)47(30-46(51)68)78-57(77)66-25-23-65(5)24-26-66/h7-8,11-12,14-21,28-30,33-34,37,43-44,62H,6,9-10,13,22-27,31-32H2,1-5H3,(H,59,75)(H,60,74)(H,61,73)(H,63,69)(H,64,72)/t34-,37+,43-,44-/m0/s1
• InChIKey: FCVOCBFHJGOJMS-MCCOQDCHSA-N
• XLogP: 6.27
• TPSA: 251.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1085.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89399359) is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is FCVOCBFHJGOJMS-MCCOQDCHSA-N. The full InChI is InChI=1S/C57H65ClN10O10/c1-6-10-43(64-52(72)34(4)59-55(75)44(27-33(2)3)63-48(69)13-9-22-67-49(70)20-21-50(67)71)54(74)60-38-16-14-35(15-17-38)53(73)61-39-18-19-42-36(28-39)29-45(62-42)56(76)68-32-37(31-58)51-41-12-8-7-11-40(41)47(30-46(51)68)78-57(77)66-25-23-65(5)24-26-66/h7-8,11-12,14-21,28-30,33-34,37,43-44,62H,6,9-10,13,22-27,31-32H2,1-5H3,(H,59,75)(H,60,74)(H,61,73)(H,63,69)(H,64,72)/t34-,37+,43-,44-/m0/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1085.66 g/mol, XLogP of 6.27, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89399359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).