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

C33H32N4O4 — CID 147759096

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

(2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (PubChem CID 147759096) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
• PubChem CID: 147759096
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide
• SMILES: CC(=O)c1ccc(C(=O)N2CC(NC(=O)[C@H](C)N)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1
• InChI: InChI=1S/C33H32N4O4/c1-20-12-13-24-8-4-5-9-26(24)27(20)18-36-29-10-6-7-11-30(29)37(19-28(33(36)41)35-31(39)21(2)34)32(40)25-16-14-23(15-17-25)22(3)38/h4-17,21,28H,18-19,34H2,1-3H3,(H,35,39)/t21-,28?/m0/s1
• InChIKey: HDRZXKUDFVCNST-QDLLFRBVSA-N
• XLogP: 4.38
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (CID 147759096) is (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide.

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

The canonical SMILES for (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide is CC(=O)c1ccc(C(=O)N2CC(NC(=O)[C@H](C)N)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1.

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

The InChIKey is HDRZXKUDFVCNST-QDLLFRBVSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-20-12-13-24-8-4-5-9-26(24)27(20)18-36-29-10-6-7-11-30(29)37(19-28(33(36)41)35-31(39)21(2)34)32(40)25-16-14-23(15-17-25)22(3)38/h4-17,21,28H,18-19,34H2,1-3H3,(H,35,39)/t21-,28?/m0/s1.

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

(2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide has a molecular weight of 548.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(4-acetylbenzoyl)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide is sourced from PubChem (CID 147759096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).