6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid

C61H68N8O15S — CID 162767519

About 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid

6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid (PubChem CID 162767519) has the molecular formula C61H68N8O15S and a molecular weight of 1185.32 g/mol. Its IUPAC name is 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid
• PubChem CID: 162767519
• Molecular Formula: C61H68N8O15S
• Molecular Weight: 1185.32 g/mol
• Exact Mass: 1184.45
• IUPAC Name: 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NS(=O)(=O)NC(=O)CCCCC(=O)O)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C61H68N8O15S/c1-36(2)56(66-85(78,79)65-54(70)19-11-12-20-55(71)72)58(74)63-37(3)57(73)64-41-23-21-38(22-24-41)35-84-61(77)67-34-43-28-40-16-8-10-18-48(40)69(43)60(76)45-30-51(81-5)53(32-49(45)67)83-26-14-6-13-25-82-52-31-46-44(29-50(52)80-4)59(75)68-42(33-62-46)27-39-15-7-9-17-47(39)68/h7-10,15-18,21-24,29-33,36-37,42-43,56,66H,6,11-14,19-20,25-28,34-35H2,1-5H3,(H,63,74)(H,64,73)(H,65,70)(H,71,72)/t37-,42-,43-,56-/m0/s1
• InChIKey: AGJMUPFFBBRNQP-OLWOTHLUSA-N
• XLogP: 7.41
• TPSA: 290.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.32
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid?

The IUPAC name of 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid (CID 162767519) is 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1c4ccccc4C[C@H]1CN3C(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NS(=O)(=O)NC(=O)CCCCC(=O)O)C(C)C)cc1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid?

The InChIKey is AGJMUPFFBBRNQP-OLWOTHLUSA-N. The full InChI is InChI=1S/C61H68N8O15S/c1-36(2)56(66-85(78,79)65-54(70)19-11-12-20-55(71)72)58(74)63-37(3)57(73)64-41-23-21-38(22-24-41)35-84-61(77)67-34-43-28-40-16-8-10-18-48(40)69(43)60(76)45-30-51(81-5)53(32-49(45)67)83-26-14-6-13-25-82-52-31-46-44(29-50(52)80-4)59(75)68-42(33-62-46)27-39-15-7-9-17-47(39)68/h7-10,15-18,21-24,29-33,36-37,42-43,56,66H,6,11-14,19-20,25-28,34-35H2,1-5H3,(H,63,74)(H,64,73)(H,65,70)(H,71,72)/t37-,42-,43-,56-/m0/s1.

What are the key properties of 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid?

6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid has a molecular weight of 1185.32 g/mol, XLogP of 7.41, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2S)-1-[[(2S)-1-[4-[[(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-carbonyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]sulfamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 162767519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).