N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide

C53H57N7O9 — CID 145028584

About N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide

N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide (PubChem CID 145028584) has the molecular formula C53H57N7O9 and a molecular weight of 936.08 g/mol. Its IUPAC name is N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide
• PubChem CID: 145028584
• Molecular Formula: C53H57N7O9
• Molecular Weight: 936.08 g/mol
• Exact Mass: 935.42
• IUPAC Name: N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4)cc(NC(=O)CNC(=O)CNC(=O)CCC(C)(C)C)c1)N=C[C@@H]1CC3=C(C=CCC3)N1C2=O
• InChI: InChI=1S/C53H57N7O9/c1-53(2,3)15-14-48(61)56-27-49(62)57-28-50(63)58-35-17-31(29-68-46-23-40-38(21-44(46)66-4)51(64)59-36(25-54-40)19-33-10-6-8-12-42(33)59)16-32(18-35)30-69-47-24-41-39(22-45(47)67-5)52(65)60-37(26-55-41)20-34-11-7-9-13-43(34)60/h6,8-10,12-13,16-18,21-24,26,36-37,54H,7,11,14-15,19-20,25,27-30H2,1-5H3,(H,56,61)(H,57,62)(H,58,63)/t36?,37-/m0/s1
• InChIKey: WBBBILPBUGHKEB-RWXFGYRSSA-N
• XLogP: 7.39
• TPSA: 189.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.08
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide?

The IUPAC name of N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide (CID 145028584) is N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide.

What is the SMILES notation for N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide?

The canonical SMILES for N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3CN4)cc(NC(=O)CNC(=O)CNC(=O)CCC(C)(C)C)c1)N=C[C@@H]1CC3=C(C=CCC3)N1C2=O.

What is the InChIKey of N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide?

The InChIKey is WBBBILPBUGHKEB-RWXFGYRSSA-N. The full InChI is InChI=1S/C53H57N7O9/c1-53(2,3)15-14-48(61)56-27-49(62)57-28-50(63)58-35-17-31(29-68-46-23-40-38(21-44(46)66-4)51(64)59-36(25-54-40)19-33-10-6-8-12-42(33)59)16-32(18-35)30-69-47-24-41-39(22-45(47)67-5)52(65)60-37(26-55-41)20-34-11-7-9-13-43(34)60/h6,8-10,12-13,16-18,21-24,26,36-37,54H,7,11,14-15,19-20,25,27-30H2,1-5H3,(H,56,61)(H,57,62)(H,58,63)/t36?,37-/m0/s1.

What are the key properties of N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide?

N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide has a molecular weight of 936.08 g/mol, XLogP of 7.39, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-[[(12aS)-8-methoxy-6-oxo-1,2,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]-4,4-dimethylpentanamide is sourced from PubChem (CID 145028584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).