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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide

C56H59N3O7S2 — CID 160832398

About 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide

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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide (PubChem CID 160832398) has the molecular formula C56H59N3O7S2 and a molecular weight of 950.24 g/mol. Its IUPAC name is 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide.

Molecular Properties

• Compound Name: 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide
• PubChem CID: 160832398
• Molecular Formula: C56H59N3O7S2
• Molecular Weight: 950.24 g/mol
• Exact Mass: 949.38
• IUPAC Name: 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide
• SMILES: CCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C56H59N3O7S2/c1-6-45(60)14-11-23-67-68-56(3,4)22-21-53(61)57-42-26-36(33-65-50-30-38-17-19-43-28-40-12-7-9-15-48(40)58(43)54(62)46(38)24-35(50)2)25-37(27-42)34-66-52-31-39-18-20-44-29-41-13-8-10-16-49(41)59(44)55(63)47(39)32-51(52)64-5/h7-10,12-13,15-17,19,24-27,30-32,43-44H,6,11,14,18,20-23,28-29,33-34H2,1-5H3,(H,57,61)/t43-,44-/m1/s1
• InChIKey: OXTLPLKOKDHQJN-NDOUMJCMSA-N
• XLogP: 11.92
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.24
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide?

The IUPAC name of 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide (CID 160832398) is 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide.

What is the SMILES notation for 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide?

The canonical SMILES for 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide is CCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide?

The InChIKey is OXTLPLKOKDHQJN-NDOUMJCMSA-N. The full InChI is InChI=1S/C56H59N3O7S2/c1-6-45(60)14-11-23-67-68-56(3,4)22-21-53(61)57-42-26-36(33-65-50-30-38-17-19-43-28-40-12-7-9-15-48(40)58(43)54(62)46(38)24-35(50)2)25-37(27-42)34-66-52-31-39-18-20-44-29-41-13-8-10-16-49(41)59(44)55(63)47(39)32-51(52)64-5/h7-10,12-13,15-17,19,24-27,30-32,43-44H,6,11,14,18,20-23,28-29,33-34H2,1-5H3,(H,57,61)/t43-,44-/m1/s1.

What are the key properties of 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide?

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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide has a molecular weight of 950.24 g/mol, XLogP of 11.92, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide is sourced from PubChem (CID 160832398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).