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

C57H71BrN12O10 — CID 89175302

About [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89175302) has the molecular formula C57H71BrN12O10 and a molecular weight of 1164.17 g/mol. Its IUPAC name is [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 89175302
• Molecular Formula: C57H71BrN12O10
• Molecular Weight: 1164.17 g/mol
• Exact Mass: 1162.46
• IUPAC Name: [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C/C=C\C(=O)N(CO)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
• InChI: InChI=1S/C57H71BrN12O10/c1-5-10-49(73)69(34-71)24-9-14-48(72)60-22-23-61-51(35(2)3)54(76)66-44(13-8-21-62-56(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)50-42-12-7-6-11-41(42)47(31-46(50)70)80-57(79)68-27-25-67(4)26-28-68/h5-7,10-12,15-20,29-31,35,38,44,51,61,65,71H,8-9,13-14,21-28,32-34H2,1-4H3,(H,60,72)(H,63,75)(H,64,74)(H,66,76)(H3,59,62,78)/b10-5-/t38-,44+,51+/m1/s1
• InChIKey: TXBYIMDOBWOOPE-SGCNRREESA-N
• XLogP: 5.20
• TPSA: 292.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1164.17
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	9
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89175302) is [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is C/C=C\C(=O)N(CO)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.

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

The InChIKey is TXBYIMDOBWOOPE-SGCNRREESA-N. The full InChI is InChI=1S/C57H71BrN12O10/c1-5-10-49(73)69(34-71)24-9-14-48(72)60-22-23-61-51(35(2)3)54(76)66-44(13-8-21-62-56(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)50-42-12-7-6-11-41(42)47(31-46(50)70)80-57(79)68-27-25-67(4)26-28-68/h5-7,10-12,15-20,29-31,35,38,44,51,61,65,71H,8-9,13-14,21-28,32-34H2,1-4H3,(H,60,72)(H,63,75)(H,64,74)(H,66,76)(H3,59,62,78)/b10-5-/t38-,44+,51+/m1/s1.

What are the key properties of [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)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)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1164.17 g/mol, XLogP of 5.20, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(bromomethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[[(Z)-but-2-enoyl]-(hydroxymethyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89175302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).