N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C29H38N6O6 — CID 140887960

About N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 140887960) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 140887960
• Molecular Formula: C29H38N6O6
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.29
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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](CCCCNC(=O)C(C#N)=CC(C)C)C(=O)NCc2ccccc2)[C@@H](C)O)no1
• InChI: InChI=1S/C29H38N6O6/c1-18(2)14-22(16-30)26(37)31-13-9-8-12-23(27(38)32-17-21-10-6-5-7-11-21)33-29(40)25(20(4)36)34-28(39)24-15-19(3)41-35-24/h5-7,10-11,14-15,18,20,23,25,36H,8-9,12-13,17H2,1-4H3,(H,31,37)(H,32,38)(H,33,40)(H,34,39)/t20-,23+,25+/m1/s1
• InChIKey: VKRRDPNOPNYTMY-PBXXJUDPSA-N
• XLogP: 1.66
• TPSA: 186.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 140887960) is N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-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](CCCCNC(=O)C(C#N)=CC(C)C)C(=O)NCc2ccccc2)[C@@H](C)O)no1.

What is the InChIKey of N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is VKRRDPNOPNYTMY-PBXXJUDPSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-18(2)14-22(16-30)26(37)31-13-9-8-12-23(27(38)32-17-21-10-6-5-7-11-21)33-29(40)25(20(4)36)34-28(39)24-15-19(3)41-35-24/h5-7,10-11,14-15,18,20,23,25,36H,8-9,12-13,17H2,1-4H3,(H,31,37)(H,32,38)(H,33,40)(H,34,39)/t20-,23+,25+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S,3R)-1-[[(2S)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 1.66, 15 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)-1-(benzylamino)-6-[(2-cyano-4-methylpent-2-enoyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).