N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C35H42N6O6 — CID 135236806

About N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 135236806) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135236806
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C(CCc2ccc(C=C(C#N)C(=O)NC(C)(C)C)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C35H42N6O6/c1-21-7-9-26(10-8-21)20-37-32(44)28(38-34(46)30(23(3)42)39-33(45)29-17-22(2)47-41-29)16-15-24-11-13-25(14-12-24)18-27(19-36)31(43)40-35(4,5)6/h7-14,17-18,23,28,30,42H,15-16,20H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/t23-,28?,30+/m1/s1
• InChIKey: AFZJZMPIHAVFLT-ODAQTCMZSA-N
• XLogP: 3.03
• TPSA: 186.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 135236806) is N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-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-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)C(CCc2ccc(C=C(C#N)C(=O)NC(C)(C)C)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

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

The InChIKey is AFZJZMPIHAVFLT-ODAQTCMZSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-21-7-9-26(10-8-21)20-37-32(44)28(38-34(46)30(23(3)42)39-33(45)29-17-22(2)47-41-29)16-15-24-11-13-25(14-12-24)18-27(19-36)31(43)40-35(4,5)6/h7-14,17-18,23,28,30,42H,15-16,20H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/t23-,28?,30+/m1/s1.

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

N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 3.03, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[4-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135236806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).