(2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide

C25H32N4O3 — CID 51672831

About (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 51672831) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 51672831
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: CC(C)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1
• InChI: InChI=1S/C25H32N4O3/c1-16(2)19-10-12-20(13-11-19)26-25(32)18(4)28(5)15-24(31)29-17(3)14-23(30)27-21-8-6-7-9-22(21)29/h6-13,16-18H,14-15H2,1-5H3,(H,26,32)(H,27,30)/t17-,18+/m1/s1
• InChIKey: HDKYXMMRUSNBPA-MSOLQXFVSA-N
• XLogP: 3.83
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide (CID 51672831) is (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)[C@H](C)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1.

What is the InChIKey of (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is HDKYXMMRUSNBPA-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16(2)19-10-12-20(13-11-19)26-25(32)18(4)28(5)15-24(31)29-17(3)14-23(30)27-21-8-6-7-9-22(21)29/h6-13,16-18H,14-15H2,1-5H3,(H,26,32)(H,27,30)/t17-,18+/m1/s1.

What are the key properties of (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide?

(2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 436.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[methyl-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 51672831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).