[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C49H58BrN11O8 — CID 59360059

About [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 59360059) has the molecular formula C49H58BrN11O8 and a molecular weight of 1008.98 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 59360059
• Molecular Formula: C49H58BrN11O8
• Molecular Weight: 1008.98 g/mol
• Exact Mass: 1007.37
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CNC(=O)CN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1)C(C)C
• InChI: InChI=1S/C49H58BrN11O8/c1-28(2)43(54-26-41(62)52-3)46(65)58-37(10-7-17-53-48(51)67)45(64)55-32-13-11-29(12-14-32)44(63)56-33-15-16-36-30(22-33)23-38(57-36)47(66)61-27-31(25-50)42-35-9-6-5-8-34(35)40(24-39(42)61)69-49(68)60-20-18-59(4)19-21-60/h5-6,8-9,11-16,22-24,28,31,37,43,54,57H,7,10,17-21,25-27H2,1-4H3,(H,52,62)(H,55,64)(H,56,63)(H,58,65)(H3,51,53,67)/t31-,37+,43+/m1/s1
• InChIKey: SGSJXGSZUOFUPF-LLNIBVGPSA-N
• XLogP: 4.69
• TPSA: 252.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.98
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	8
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'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 59360059) is [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CNC(=O)CN[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1)C(C)C.

What is the InChIKey of [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is SGSJXGSZUOFUPF-LLNIBVGPSA-N. The full InChI is InChI=1S/C49H58BrN11O8/c1-28(2)43(54-26-41(62)52-3)46(65)58-37(10-7-17-53-48(51)67)45(64)55-32-13-11-29(12-14-32)44(63)56-33-15-16-36-30(22-33)23-38(57-36)47(66)61-27-31(25-50)42-35-9-6-5-8-34(35)40(24-39(42)61)69-49(68)60-20-18-59(4)19-21-60/h5-6,8-9,11-16,22-24,28,31,37,43,54,57H,7,10,17-21,25-27H2,1-4H3,(H,52,62)(H,55,64)(H,56,63)(H,58,65)(H3,51,53,67)/t31-,37+,43+/m1/s1.

What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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 1008.98 g/mol, XLogP of 4.69, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[[2-(methylamino)-2-oxoethyl]amino]butanoyl]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 59360059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).