[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C60H69BrN8O10 — CID 58114209

About [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 58114209) has the molecular formula C60H69BrN8O10 and a molecular weight of 1142.16 g/mol. Its IUPAC name is [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 58114209
• Molecular Formula: C60H69BrN8O10
• Molecular Weight: 1142.16 g/mol
• Exact Mass: 1140.43
• IUPAC Name: [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C60H69BrN8O10/c1-37(2)43(12-8-24-63-54(73)15-9-25-68-55(74)22-23-56(68)75)58(76)65-47(13-6-7-14-53(62)72)51(71)31-38-16-19-40(20-17-38)50(70)32-39-18-21-46-41(30-39)33-48(64-46)59(77)69-36-42(35-61)57-45-11-5-4-10-44(45)52(34-49(57)69)79-60(78)67-28-26-66(3)27-29-67/h4-5,10-11,16-23,30,33-34,37,42-43,47,64H,6-9,12-15,24-29,31-32,35-36H2,1-3H3,(H2,62,72)(H,63,73)(H,65,76)/t42-,43?,47+/m1/s1
• InChIKey: IMHHTGAPOBPNFR-BRQINMCNSA-N
• XLogP: 7.15
• TPSA: 241.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.16
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 58114209) is [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is IMHHTGAPOBPNFR-BRQINMCNSA-N. The full InChI is InChI=1S/C60H69BrN8O10/c1-37(2)43(12-8-24-63-54(73)15-9-25-68-55(74)22-23-56(68)75)58(76)65-47(13-6-7-14-53(62)72)51(71)31-38-16-19-40(20-17-38)50(70)32-39-18-21-46-41(30-39)33-48(64-46)59(77)69-36-42(35-61)57-45-11-5-4-10-44(45)52(34-49(57)69)79-60(78)67-28-26-66(3)27-29-67/h4-5,10-11,16-23,30,33-34,37,42-43,47,64H,6-9,12-15,24-29,31-32,35-36H2,1-3H3,(H2,62,72)(H,63,73)(H,65,76)/t42-,43?,47+/m1/s1.

What are the key properties of [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1142.16 g/mol, XLogP of 7.15, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[2-[4-[(3S)-8-amino-3-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-2,8-dioxooctyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58114209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).