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

C34H39ClN6O6 — CID 140887968

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

N-[(2S,3R)-1-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 140887968) has the molecular formula C34H39ClN6O6 and a molecular weight of 663.18 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 140887968
• Molecular Formula: C34H39ClN6O6
• Molecular Weight: 663.18 g/mol
• Exact Mass: 662.26
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](CCc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)C(=O)NCc2ccccc2Cl)[C@@H](C)O)no1
• InChI: InChI=1S/C34H39ClN6O6/c1-20-15-28(41-47-20)32(45)39-29(21(2)42)33(46)38-27(31(44)37-19-24-11-6-7-12-26(24)35)14-13-22-9-8-10-23(16-22)17-25(18-36)30(43)40-34(3,4)5/h6-12,15-17,21,27,29,42H,13-14,19H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/t21-,27+,29+/m1/s1
• InChIKey: GAXQSALXOVRUOR-LJQNWDROSA-N
• XLogP: 3.37
• 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	663.18
LogP ≤ 5	3.37
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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 140887968) is N-[(2S,3R)-1-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](CCc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)C(=O)NCc2ccccc2Cl)[C@@H](C)O)no1.

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

The InChIKey is GAXQSALXOVRUOR-LJQNWDROSA-N. The full InChI is InChI=1S/C34H39ClN6O6/c1-20-15-28(41-47-20)32(45)39-29(21(2)42)33(46)38-27(31(44)37-19-24-11-6-7-12-26(24)35)14-13-22-9-8-10-23(16-22)17-25(18-36)30(43)40-34(3,4)5/h6-12,15-17,21,27,29,42H,13-14,19H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/t21-,27+,29+/m1/s1.

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

N-[(2S,3R)-1-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 663.18 g/mol, XLogP of 3.37, 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-[[(2S)-4-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl]-1-[(2-chlorophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140887968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).