[3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C54H63N11O7 — CID 143718817

About [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143718817) has the molecular formula C54H63N11O7 and a molecular weight of 978.17 g/mol. Its IUPAC name is [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 143718817
• Molecular Formula: C54H63N11O7
• Molecular Weight: 978.17 g/mol
• Exact Mass: 977.49
• IUPAC Name: [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C=C(CCCN1C(=O)C=CC1=O)NCCN[C@@H](CCCCN)C(=C)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C54H63N11O7/c1-35(9-8-25-65-50(67)19-20-51(65)68)56-23-24-57-44(12-6-7-22-55)36(2)58-34-49(66)59-39-15-13-37(14-16-39)52(69)60-40-17-18-45-38(31-40)32-46(61-45)53(70)64-26-21-42-41-10-4-5-11-43(41)48(33-47(42)64)72-54(71)63-29-27-62(3)28-30-63/h4-5,10-11,13-20,31-33,44,56-58,61H,1-2,6-9,12,21-30,34,55H2,3H3,(H,59,66)(H,60,69)/t44-/m0/s1
• InChIKey: FDEXLVWDRSVLFX-SJARJILFSA-N
• XLogP: 5.46
• TPSA: 226.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	978.17
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 143718817) is [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is C=C(CCCN1C(=O)C=CC1=O)NCCN[C@@H](CCCCN)C(=C)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is FDEXLVWDRSVLFX-SJARJILFSA-N. The full InChI is InChI=1S/C54H63N11O7/c1-35(9-8-25-65-50(67)19-20-51(65)68)56-23-24-57-44(12-6-7-22-55)36(2)58-34-49(66)59-39-15-13-37(14-16-39)52(69)60-40-17-18-45-38(31-40)32-46(61-45)53(70)64-26-21-42-41-10-4-5-11-43(41)48(33-47(42)64)72-54(71)63-29-27-62(3)28-30-63/h4-5,10-11,13-20,31-33,44,56-58,61H,1-2,6-9,12,21-30,34,55H2,3H3,(H,59,66)(H,60,69)/t44-/m0/s1.

What are the key properties of [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 978.17 g/mol, XLogP of 5.46, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[4-[[2-[[(3S)-7-amino-3-[2-[5-(2,5-dioxopyrrol-1-yl)pent-1-en-2-ylamino]ethylamino]hept-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143718817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).