N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C28H32N4O6 — CID 118608100

About N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118608100) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118608100
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H](CCc2cccc(C=O)c2)NC[C@H](NC(=O)c2cc(C)on2)[C@@H](O)C=O)cc1
• InChI: InChI=1S/C28H32N4O6/c1-18-6-8-21(9-7-18)14-30-27(36)23(11-10-20-4-3-5-22(13-20)16-33)29-15-25(26(35)17-34)31-28(37)24-12-19(2)38-32-24/h3-9,12-13,16-17,23,25-26,29,35H,10-11,14-15H2,1-2H3,(H,30,36)(H,31,37)/t23-,25-,26-/m0/s1
• InChIKey: ODGGUFGRECGGRR-RNXOBYDBSA-N
• XLogP: 1.67
• TPSA: 150.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118608100) is N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](CCc2cccc(C=O)c2)NC[C@H](NC(=O)c2cc(C)on2)[C@@H](O)C=O)cc1.

What is the InChIKey of N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is ODGGUFGRECGGRR-RNXOBYDBSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-18-6-8-21(9-7-18)14-30-27(36)23(11-10-20-4-3-5-22(13-20)16-33)29-15-25(26(35)17-34)31-28(37)24-12-19(2)38-32-24/h3-9,12-13,16-17,23,25-26,29,35H,10-11,14-15H2,1-2H3,(H,30,36)(H,31,37)/t23-,25-,26-/m0/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 1.67, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-4-(3-formylphenyl)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118608100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).