[4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C61H70N8O12S — CID 159400974

About [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

[4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 159400974) has the molecular formula C61H70N8O12S and a molecular weight of 1139.34 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• PubChem CID: 159400974
• Molecular Formula: C61H70N8O12S
• Molecular Weight: 1139.34 g/mol
• Exact Mass: 1138.48
• IUPAC Name: [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• SMILES: CCNOCCCCC(=O)CCCCC(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)Nc1ccc(OC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(OCCCC(=O)Nc4cc(C(=O)Nc5ccc6sccc6c5)n(C)c4)cc32)cc1
• InChI: InChI=1S/C61H70N8O12S/c1-6-62-80-28-12-11-16-46(70)15-8-10-18-56(72)63-39(3)52(71)30-38(2)58(74)65-42-20-23-47(24-21-42)81-61(77)68-37-45-32-40-14-7-9-17-49(40)69(45)60(76)48-34-53(78-5)54(35-50(48)68)79-27-13-19-57(73)64-44-33-51(67(4)36-44)59(75)66-43-22-25-55-41(31-43)26-29-82-55/h7,9,14,17,20-26,29,31,33-36,38-39,45,62H,6,8,10-13,15-16,18-19,27-28,30,32,37H2,1-5H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)/t38-,39+,45-/m0/s1
• InChIKey: ZQRDWNRSIZOZON-MPGVBGQMSA-N
• XLogP: 9.77
• TPSA: 245.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.34
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The IUPAC name of [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 159400974) is [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

What is the SMILES notation for [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The canonical SMILES for [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is CCNOCCCCC(=O)CCCCC(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)Nc1ccc(OC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(OCCCC(=O)Nc4cc(C(=O)Nc5ccc6sccc6c5)n(C)c4)cc32)cc1.

What is the InChIKey of [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The InChIKey is ZQRDWNRSIZOZON-MPGVBGQMSA-N. The full InChI is InChI=1S/C61H70N8O12S/c1-6-62-80-28-12-11-16-46(70)15-8-10-18-56(72)63-39(3)52(71)30-38(2)58(74)65-42-20-23-47(24-21-42)81-61(77)68-37-45-32-40-14-7-9-17-49(40)69(45)60(76)48-34-53(78-5)54(35-50(48)68)79-27-13-19-57(73)64-44-33-51(67(4)36-44)59(75)66-43-22-25-55-41(31-43)26-29-82-55/h7,9,14,17,20-26,29,31,33-36,38-39,45,62H,6,8,10-13,15-16,18-19,27-28,30,32,37H2,1-5H3,(H,63,72)(H,64,73)(H,65,74)(H,66,75)/t38-,39+,45-/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

[4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 1139.34 g/mol, XLogP of 9.77, 28 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[[10-(ethylaminooxy)-6-oxodecanoyl]amino]-2-methyl-4-oxohexanoyl]amino]phenyl] (12aS)-9-[4-[[5-(1-benzothiophen-5-ylcarbamoyl)-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 159400974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).