2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C33H32N4O7 — CID 140741295

About 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741295) has the molecular formula C33H32N4O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741295
• Molecular Formula: C33H32N4O7
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2cc(=O)oc3cc(OC)ccc23)C1=O
• InChI: InChI=1S/C33H32N4O7/c1-19(38)20-9-11-21(12-10-20)30(40)37-18-25(33(2,35-3)32(34)42)31(41)36(26-7-5-6-8-27(26)37)17-22-15-29(39)44-28-16-23(43-4)13-14-24(22)28/h5-16,25,35H,17-18H2,1-4H3,(H2,34,42)/t25-,33?/m1/s1
• InChIKey: IKJFZYYUQIDKBM-NHYGQJMQSA-N
• XLogP: 3.28
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741295) is 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2cc(=O)oc3cc(OC)ccc23)C1=O.

What is the InChIKey of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is IKJFZYYUQIDKBM-NHYGQJMQSA-N. The full InChI is InChI=1S/C33H32N4O7/c1-19(38)20-9-11-21(12-10-20)30(40)37-18-25(33(2,35-3)32(34)42)31(41)36(26-7-5-6-8-27(26)37)17-22-15-29(39)44-28-16-23(43-4)13-14-24(22)28/h5-16,25,35H,17-18H2,1-4H3,(H2,34,42)/t25-,33?/m1/s1.

What are the key properties of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 596.64 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).