2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C30H36N4O4 — CID 140741255

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

2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741255) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741255
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
• InChI: InChI=1S/C30H36N4O4/c1-19(2)16-27(35)33-18-23(30(3,32-4)29(31)37)28(36)34(25-13-9-8-12-24(25)33)17-22-21-11-7-6-10-20(21)14-15-26(22)38-5/h6-15,19,23,32H,16-18H2,1-5H3,(H2,31,37)/t23-,30?/m1/s1
• InChIKey: QWIXTLXKXVJQRD-ZCQJSQKNSA-N
• XLogP: 3.85
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741255) is 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

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

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

The InChIKey is QWIXTLXKXVJQRD-ZCQJSQKNSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-19(2)16-27(35)33-18-23(30(3,32-4)29(31)37)28(36)34(25-13-9-8-12-24(25)33)17-22-21-11-7-6-10-20(21)14-15-26(22)38-5/h6-15,19,23,32H,16-18H2,1-5H3,(H2,31,37)/t23-,30?/m1/s1.

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

2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 516.64 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).