[(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C52H58ClN9O8 — CID 143786312

About [(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143786312) has the molecular formula C52H58ClN9O8 and a molecular weight of 972.54 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 143786312
• Molecular Formula: C52H58ClN9O8
• Molecular Weight: 972.54 g/mol
• Exact Mass: 971.41
• IUPAC Name: [(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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@H](CCCCN)NC(=O)CCCCCN5C(=O)C=CCC5=O)cc4)ccc3[nH]2)CC1
• InChI: InChI=1S/C52H58ClN9O8/c1-59-24-26-60(27-25-59)52(69)70-44-30-43-48(39-11-5-4-10-38(39)44)35(31-53)32-62(43)51(68)42-29-34-28-37(20-21-40(34)57-42)56-49(66)33-16-18-36(19-17-33)55-50(67)41(12-6-7-22-54)58-45(63)13-3-2-8-23-61-46(64)14-9-15-47(61)65/h4-5,9-11,14,16-21,28-30,35,41,57H,2-3,6-8,12-13,15,22-27,31-32,54H2,1H3,(H,55,67)(H,56,66)(H,58,63)/t35-,41+/m1/s1
• InChIKey: MKVJKONLNYDHNX-OCUJDILZSA-N
• XLogP: 6.73
• TPSA: 219.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.54
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 143786312) is [(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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@H](CCCCN)NC(=O)CCCCCN5C(=O)C=CCC5=O)cc4)ccc3[nH]2)CC1.

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

The InChIKey is MKVJKONLNYDHNX-OCUJDILZSA-N. The full InChI is InChI=1S/C52H58ClN9O8/c1-59-24-26-60(27-25-59)52(69)70-44-30-43-48(39-11-5-4-10-38(39)44)35(31-53)32-62(43)51(68)42-29-34-28-37(20-21-40(34)57-42)56-49(66)33-16-18-36(19-17-33)55-50(67)41(12-6-7-22-54)58-45(63)13-3-2-8-23-61-46(64)14-9-15-47(61)65/h4-5,9-11,14,16-21,28-30,35,41,57H,2-3,6-8,12-13,15,22-27,31-32,54H2,1H3,(H,55,67)(H,56,66)(H,58,63)/t35-,41+/m1/s1.

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

[(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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 972.54 g/mol, XLogP of 6.73, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]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 143786312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).