(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide

C57H61N5O8 — CID 160616904

About (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide

(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide (PubChem CID 160616904) has the molecular formula C57H61N5O8 and a molecular weight of 944.14 g/mol. Its IUPAC name is (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide
• PubChem CID: 160616904
• Molecular Formula: C57H61N5O8
• Molecular Weight: 944.14 g/mol
• Exact Mass: 943.45
• IUPAC Name: (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H61N5O8/c1-33-20-45-46(58-30-43-26-40-13-9-11-15-48(40)62(43)56(45)67)29-50(33)69-31-36-22-37(24-41(23-36)60-54(65)34(2)21-49(63)35(3)59-53(64)18-19-57(4,5)6)32-70-52-27-38-16-17-42-25-39-12-8-10-14-47(39)61(42)55(66)44(38)28-51(52)68-7/h8-15,20,22-24,27-30,34-35,42-43H,16-19,21,25-26,31-32H2,1-7H3,(H,59,64)(H,60,65)/t34-,35+,42-,43+/m1/s1
• InChIKey: ZFZZLBHJNKRBQI-WGPBMADSSA-N
• XLogP: 9.83
• TPSA: 155.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.14
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide?

The IUPAC name of (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide (CID 160616904) is (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide?

The InChIKey is ZFZZLBHJNKRBQI-WGPBMADSSA-N. The full InChI is InChI=1S/C57H61N5O8/c1-33-20-45-46(58-30-43-26-40-13-9-11-15-48(40)62(43)56(45)67)29-50(33)69-31-36-22-37(24-41(23-36)60-54(65)34(2)21-49(63)35(3)59-53(64)18-19-57(4,5)6)32-70-52-27-38-16-17-42-25-39-12-8-10-14-47(39)61(42)55(66)44(38)28-51(52)68-7/h8-15,20,22-24,27-30,34-35,42-43H,16-19,21,25-26,31-32H2,1-7H3,(H,59,64)(H,60,65)/t34-,35+,42-,43+/m1/s1.

What are the key properties of (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide?

(2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide has a molecular weight of 944.14 g/mol, XLogP of 9.83, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-5-(4,4-dimethylpentanoylamino)-2-methyl-4-oxohexanamide is sourced from PubChem (CID 160616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).