[4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

C62H70N8O15S — CID 162767521

About [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate

[4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (PubChem CID 162767521) has the molecular formula C62H70N8O15S and a molecular weight of 1199.35 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• PubChem CID: 162767521
• Molecular Formula: C62H70N8O15S
• Molecular Weight: 1199.35 g/mol
• Exact Mass: 1198.47
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
• SMILES: COC(=O)CCCCC(=O)NS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cc32)cc1)C(C)C
• InChI: InChI=1S/C62H70N8O15S/c1-37(2)57(67-86(78,79)66-55(71)20-12-13-21-56(72)82-6)59(74)64-38(3)58(73)65-42-24-22-39(23-25-42)36-85-62(77)68-35-44-29-41-17-9-11-19-49(41)70(44)61(76)46-31-52(81-5)54(33-50(46)68)84-27-15-7-14-26-83-53-32-47-45(30-51(53)80-4)60(75)69-43(34-63-47)28-40-16-8-10-18-48(40)69/h8-11,16-19,22-25,30-34,37-38,43-44,57,67H,7,12-15,20-21,26-29,35-36H2,1-6H3,(H,64,74)(H,65,73)(H,66,71)/t38-,43-,44-,57-/m0/s1
• InChIKey: QXDGTLSOUCTWPW-VIMJKZJMSA-N
• XLogP: 7.50
• TPSA: 279.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.35
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate (CID 162767521) is [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-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)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is COC(=O)CCCCC(=O)NS(=O)(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2C[C@@H]3Cc4ccccc4N3C(=O)c3cc(OC)c(OCCCCCOc4cc5c(cc4OC)C(=O)N4c6ccccc6C[C@H]4C=N5)cc32)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

The InChIKey is QXDGTLSOUCTWPW-VIMJKZJMSA-N. The full InChI is InChI=1S/C62H70N8O15S/c1-37(2)57(67-86(78,79)66-55(71)20-12-13-21-56(72)82-6)59(74)64-38(3)58(73)65-42-24-22-39(23-25-42)36-85-62(77)68-35-44-29-41-17-9-11-19-49(41)70(44)61(76)46-31-52(81-5)54(33-50(46)68)84-27-15-7-14-26-83-53-32-47-45(30-51(53)80-4)60(75)69-43(34-63-47)28-40-16-8-10-18-48(40)69/h8-11,16-19,22-25,30-34,37-38,43-44,57,67H,7,12-15,20-21,26-29,35-36H2,1-6H3,(H,64,74)(H,65,73)(H,66,71)/t38-,43-,44-,57-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate has a molecular weight of 1199.35 g/mol, XLogP of 7.50, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[(6-methoxy-6-oxohexanoyl)sulfamoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate is sourced from PubChem (CID 162767521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).