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

C27H30N4O7 — CID 135236668

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

N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 135236668) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135236668
• Molecular Formula: C27H30N4O7
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C(COc2ccc(C=O)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C27H30N4O7/c1-16-4-6-19(7-5-16)13-28-25(34)23(15-37-21-10-8-20(14-32)9-11-21)29-27(36)24(18(3)33)30-26(35)22-12-17(2)38-31-22/h4-12,14,18,23-24,33H,13,15H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)/t18-,23?,24+/m1/s1
• InChIKey: OSDQSIBJJOPLJN-VRMQIKBVSA-N
• XLogP: 1.46
• TPSA: 159.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.46
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-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 135236668) is N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)C(COc2ccc(C=O)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

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

The InChIKey is OSDQSIBJJOPLJN-VRMQIKBVSA-N. The full InChI is InChI=1S/C27H30N4O7/c1-16-4-6-19(7-5-16)13-28-25(34)23(15-37-21-10-8-20(14-32)9-11-21)29-27(36)24(18(3)33)30-26(35)22-12-17(2)38-31-22/h4-12,14,18,23-24,33H,13,15H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)/t18-,23?,24+/m1/s1.

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

N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 1.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135236668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).