[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C53H59N9O9 — CID 158079107

About [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 158079107) has the molecular formula C53H59N9O9 and a molecular weight of 966.11 g/mol. Its IUPAC name is [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 158079107
• Molecular Formula: C53H59N9O9
• Molecular Weight: 966.11 g/mol
• Exact Mass: 965.44
• IUPAC Name: [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC[C@@H]1CN(C(=O)c2cc3cc(CC(=O)c4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
• InChI: InChI=1S/C53H59N9O9/c1-3-34-32-62(43-31-45(38-10-6-7-11-39(38)49(34)43)71-53(70)60-26-24-59(2)25-27-60)51(68)42-30-36-28-33(14-19-40(36)57-42)29-44(63)35-15-17-37(18-16-35)56-50(67)41(12-9-22-55-52(54)69)58-46(64)13-5-4-8-23-61-47(65)20-21-48(61)66/h6-7,10-11,14-21,28,30-31,34,41,57H,3-5,8-9,12-13,22-27,29,32H2,1-2H3,(H,56,67)(H,58,64)(H3,54,55,69)/t34-,41+/m1/s1
• InChIKey: OKWXURYOOFEFLD-HQIVZWIISA-N
• XLogP: 6.00
• TPSA: 236.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.11
LogP ≤ 5	6.00
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 158079107) is [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC[C@@H]1CN(C(=O)c2cc3cc(CC(=O)c4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CCCCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21.

What is the InChIKey of [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is OKWXURYOOFEFLD-HQIVZWIISA-N. The full InChI is InChI=1S/C53H59N9O9/c1-3-34-32-62(43-31-45(38-10-6-7-11-39(38)49(34)43)71-53(70)60-26-24-59(2)25-27-60)51(68)42-30-36-28-33(14-19-40(36)57-42)29-44(63)35-15-17-37(18-16-35)56-50(67)41(12-9-22-55-52(54)69)58-46(64)13-5-4-8-23-61-47(65)20-21-48(61)66/h6-7,10-11,14-21,28,30-31,34,41,57H,3-5,8-9,12-13,22-27,29,32H2,1-2H3,(H,56,67)(H,58,64)(H3,54,55,69)/t34-,41+/m1/s1.

What are the key properties of [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 966.11 g/mol, XLogP of 6.00, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[2-[4-[[(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoyl]amino]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-ethyl-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158079107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).