[4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

C46H50BrN9O8 — CID 89399490

About [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

[4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (PubChem CID 89399490) has the molecular formula C46H50BrN9O8 and a molecular weight of 936.86 g/mol. Its IUPAC name is [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
• PubChem CID: 89399490
• Molecular Formula: C46H50BrN9O8
• Molecular Weight: 936.86 g/mol
• Exact Mass: 935.30
• IUPAC Name: [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
• SMILES: CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1
• InChI: InChI=1S/C46H50BrN9O8/c1-27(57)50-36(8-5-16-49-44(48)60)42(58)51-30-11-9-28(10-12-30)26-63-46(62)55-17-15-31-34-22-37(52-35(34)13-14-38(31)55)43(59)56-25-29(24-47)41-33-7-4-3-6-32(33)40(23-39(41)56)64-45(61)54-20-18-53(2)19-21-54/h3-4,6-7,9-14,22-23,29,36,52H,5,8,15-21,24-26H2,1-2H3,(H,50,57)(H,51,58)(H3,48,49,60)/t29-,36+/m1/s1
• InChIKey: AYZPBKRKKFFPGC-ZADIWHOSSA-N
• XLogP: 5.80
• TPSA: 211.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.86
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The IUPAC name of [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (CID 89399490) is [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The canonical SMILES for [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is CC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1.

What is the InChIKey of [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The InChIKey is AYZPBKRKKFFPGC-ZADIWHOSSA-N. The full InChI is InChI=1S/C46H50BrN9O8/c1-27(57)50-36(8-5-16-49-44(48)60)42(58)51-30-11-9-28(10-12-30)26-63-46(62)55-17-15-31-34-22-37(52-35(34)13-14-38(31)55)43(59)56-25-29(24-47)41-33-7-4-3-6-32(33)40(23-39(41)56)64-45(61)54-20-18-53(2)19-21-54/h3-4,6-7,9-14,22-23,29,36,52H,5,8,15-21,24-26H2,1-2H3,(H,50,57)(H,51,58)(H3,48,49,60)/t29-,36+/m1/s1.

What are the key properties of [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

[4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate has a molecular weight of 936.86 g/mol, XLogP of 5.80, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 89399490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).