N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide

C32H33N5O4 — CID 59107619

About N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide

N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 59107619) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide
• PubChem CID: 59107619
• Molecular Formula: C32H33N5O4
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide
• SMILES: Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CNC(c4ccccc4)c4ccccc43)C(C)C)o2)c1
• InChI: InChI=1S/C32H33N5O4/c1-20(2)29(31(40)32-36-35-27(41-32)17-22-11-9-10-21(3)16-22)34-26(38)19-37-25-15-8-7-14-24(25)30(33-18-28(37)39)23-12-5-4-6-13-23/h4-16,20,29-30,33H,17-19H2,1-3H3,(H,34,38)/t29-,30?/m0/s1
• InChIKey: WVDQFAODQGOBEA-UFXYQILXSA-N
• XLogP: 4.02
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide?

The IUPAC name of N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide (CID 59107619) is N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide?

The canonical SMILES for N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide is Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)CN3C(=O)CNC(c4ccccc4)c4ccccc43)C(C)C)o2)c1.

What is the InChIKey of N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide?

The InChIKey is WVDQFAODQGOBEA-UFXYQILXSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-20(2)29(31(40)32-36-35-27(41-32)17-22-11-9-10-21(3)16-22)34-26(38)19-37-25-15-8-7-14-24(25)30(33-18-28(37)39)23-12-5-4-6-13-23/h4-16,20,29-30,33H,17-19H2,1-3H3,(H,34,38)/t29-,30?/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide?

N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 551.65 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]-2-(2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 59107619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).