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

C63H64N6O12 — CID 163882824

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

N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide (PubChem CID 163882824) has the molecular formula C63H64N6O12 and a molecular weight of 1097.23 g/mol. Its IUPAC name is N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
• PubChem CID: 163882824
• Molecular Formula: C63H64N6O12
• Molecular Weight: 1097.23 g/mol
• Exact Mass: 1096.46
• IUPAC Name: N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN3C(=O)C=CC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C63H64N6O12/c1-37(24-53(71)38(2)65-58(72)18-10-7-14-47(70)15-11-23-67-59(73)21-22-60(67)74)61(75)66-44-26-39(35-80-56-30-41-19-20-45-28-42-12-5-8-16-51(42)68(45)62(76)48(41)31-54(56)78-3)25-40(27-44)36-81-57-33-50-49(32-55(57)79-4)63(77)69-46(34-64-50)29-43-13-6-9-17-52(43)69/h5-6,8-9,12-13,16-17,21-22,25-27,30-34,37-38,45-46H,7,10-11,14-15,18-20,23-24,28-29,35-36H2,1-4H3,(H,65,72)(H,66,75)/t37-,38+,45-,46+/m1/s1
• InChIKey: YJHSEVQULRQWMS-NMTFMUSYSA-N
• XLogP: 8.54
• TPSA: 219.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.23
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide (CID 163882824) is N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide.

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

The canonical SMILES for N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)CCCN3C(=O)C=CC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

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

The InChIKey is YJHSEVQULRQWMS-NMTFMUSYSA-N. The full InChI is InChI=1S/C63H64N6O12/c1-37(24-53(71)38(2)65-58(72)18-10-7-14-47(70)15-11-23-67-59(73)21-22-60(67)74)61(75)66-44-26-39(35-80-56-30-41-19-20-45-28-42-12-5-8-16-51(42)68(45)62(76)48(41)31-54(56)78-3)25-40(27-44)36-81-57-33-50-49(32-55(57)79-4)63(77)69-46(34-64-50)29-43-13-6-9-17-52(43)69/h5-6,8-9,12-13,16-17,21-22,25-27,30-34,37-38,45-46H,7,10-11,14-15,18-20,23-24,28-29,35-36H2,1-4H3,(H,65,72)(H,66,75)/t37-,38+,45-,46+/m1/s1.

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

N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide has a molecular weight of 1097.23 g/mol, XLogP of 8.54, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]-9-(2,5-dioxopyrrol-1-yl)-6-oxononanamide is sourced from PubChem (CID 163882824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).