N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide

C53H60N8O9 — CID 145028673

About N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide

N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide (PubChem CID 145028673) has the molecular formula C53H60N8O9 and a molecular weight of 953.11 g/mol. Its IUPAC name is N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide.

Molecular Properties

• Compound Name: N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide
• PubChem CID: 145028673
• Molecular Formula: C53H60N8O9
• Molecular Weight: 953.11 g/mol
• Exact Mass: 952.45
• IUPAC Name: N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide
• SMILES: CCC/C(N)=N\C(C)C=O.CNC(C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2[C@@H](O)N3)c1
• InChI: InChI=1S/C46H46N6O8.C7H14N2O/c1-25(47-2)43(53)49-30-14-26(23-59-41-20-34-32(18-39(41)57-3)45(55)51-31(22-48-34)16-28-9-5-7-11-36(28)51)13-27(15-30)24-60-42-21-35-33(19-40(42)58-4)46(56)52-37-12-8-6-10-29(37)17-38(52)44(54)50-35;1-3-4-7(8)9-6(2)5-10/h5-15,18-21,25,31,38,44,47-48,50,54H,16-17,22-24H2,1-4H3,(H,49,53);5-6H,3-4H2,1-2H3,(H2,8,9)/t25?,31?,38?,44-;/m1./s1
• InChIKey: WWNQKUBCFPCOGF-MAJXYEPPSA-N
• XLogP: 6.45
• TPSA: 218.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.11
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide?

The IUPAC name of N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide (CID 145028673) is N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide.

What is the SMILES notation for N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide?

The canonical SMILES for N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide is CCC/C(N)=N\C(C)C=O.CNC(C)C(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4CC2[C@@H](O)N3)c1.

What is the InChIKey of N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide?

The InChIKey is WWNQKUBCFPCOGF-MAJXYEPPSA-N. The full InChI is InChI=1S/C46H46N6O8.C7H14N2O/c1-25(47-2)43(53)49-30-14-26(23-59-41-20-34-32(18-39(41)57-3)45(55)51-31(22-48-34)16-28-9-5-7-11-36(28)51)13-27(15-30)24-60-42-21-35-33(19-40(42)58-4)46(56)52-37-12-8-6-10-29(37)17-38(52)44(54)50-35;1-3-4-7(8)9-6(2)5-10/h5-15,18-21,25,31,38,44,47-48,50,54H,16-17,22-24H2,1-4H3,(H,49,53);5-6H,3-4H2,1-2H3,(H2,8,9)/t25?,31?,38?,44-;/m1./s1.

What are the key properties of N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide?

N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide has a molecular weight of 953.11 g/mol, XLogP of 6.45, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,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]phenyl]-2-(methylamino)propanamide;N'-(1-oxopropan-2-yl)butanimidamide is sourced from PubChem (CID 145028673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).