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

C34H34N4O4 — CID 144843826

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

(2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 144843826) has the molecular formula C34H34N4O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 144843826
• Molecular Formula: C34H34N4O4
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.26
• IUPAC Name: (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)NC1CN(C(=O)c2ccccc2C(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C34H34N4O4/c1-21-17-18-24-11-5-6-13-26(24)28(21)19-37-30-15-9-10-16-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)27-14-8-7-12-25(27)23(3)39/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40)/t22-,29?/m0/s1
• InChIKey: VINJCNHSZRXUCX-RBQQCVMASA-N
• XLogP: 4.64
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 144843826) is (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC1CN(C(=O)c2ccccc2C(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

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

The InChIKey is VINJCNHSZRXUCX-RBQQCVMASA-N. The full InChI is InChI=1S/C34H34N4O4/c1-21-17-18-24-11-5-6-13-26(24)28(21)19-37-30-15-9-10-16-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)27-14-8-7-12-25(27)23(3)39/h5-18,22,29,35H,19-20H2,1-4H3,(H,36,40)/t22-,29?/m0/s1.

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

(2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 562.67 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 144843826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).