[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C57H69BrN12O10 — CID 89256806

About [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89256806) has the molecular formula C57H69BrN12O10 and a molecular weight of 1162.16 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 89256806
• Molecular Formula: C57H69BrN12O10
• Molecular Weight: 1162.16 g/mol
• Exact Mass: 1160.44
• IUPAC Name: [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C=CC(=O)N(CCCC(=O)NCCN[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)C(C)=O
• InChI: InChI=1S/C57H69BrN12O10/c1-6-49(73)69(35(4)71)24-10-14-48(72)60-22-23-61-51(34(2)3)54(76)66-44(13-9-21-62-56(59)78)53(75)63-39-17-15-36(16-18-39)52(74)64-40-19-20-43-37(29-40)30-45(65-43)55(77)70-33-38(32-58)50-42-12-8-7-11-41(42)47(31-46(50)70)80-57(79)68-27-25-67(5)26-28-68/h6-8,11-12,15-20,29-31,34,38,44,51,61,65H,1,9-10,13-14,21-28,32-33H2,2-5H3,(H,60,72)(H,63,75)(H,64,74)(H,66,76)(H3,59,62,78)/t38-,44+,51+/m1/s1
• InChIKey: BVHWMAKVOIZYJN-HJIRBKKNSA-N
• XLogP: 5.40
• TPSA: 289.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.16
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89256806) is [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-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-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is C=CC(=O)N(CCCC(=O)NCCN[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)C(C)=O.

What is the InChIKey of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is BVHWMAKVOIZYJN-HJIRBKKNSA-N. The full InChI is InChI=1S/C57H69BrN12O10/c1-6-49(73)69(35(4)71)24-10-14-48(72)60-22-23-61-51(34(2)3)54(76)66-44(13-9-21-62-56(59)78)53(75)63-39-17-15-36(16-18-39)52(74)64-40-19-20-43-37(29-40)30-45(65-43)55(77)70-33-38(32-58)50-42-12-8-7-11-41(42)47(31-46(50)70)80-57(79)68-27-25-67(5)26-28-68/h6-8,11-12,15-20,29-31,34,38,44,51,61,65H,1,9-10,13-14,21-28,32-33H2,2-5H3,(H,60,72)(H,63,75)(H,64,74)(H,66,76)(H3,59,62,78)/t38-,44+,51+/m1/s1.

What are the key properties of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1162.16 g/mol, XLogP of 5.40, 23 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89256806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).