N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

C34H39N5O6 — CID 148628862

About N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 148628862) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 148628862
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C(CCc2ccc(C=C(C#N)C(=O)N(C)C)cc2)CC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C34H39N5O6/c1-21-6-8-26(9-7-21)20-36-32(42)27(18-30(41)31(23(3)40)37-33(43)29-16-22(2)45-38-29)15-14-24-10-12-25(13-11-24)17-28(19-35)34(44)39(4)5/h6-13,16-17,23,27,31,40H,14-15,18,20H2,1-5H3,(H,36,42)(H,37,43)/t23-,27?,31+/m1/s1
• InChIKey: NHTHECZQQUXCHK-ANNXCESHSA-N
• XLogP: 3.29
• TPSA: 165.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
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-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 148628862) is N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)C(CCc2ccc(C=C(C#N)C(=O)N(C)C)cc2)CC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

What is the InChIKey of N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is NHTHECZQQUXCHK-ANNXCESHSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-21-6-8-26(9-7-21)20-36-32(42)27(18-30(41)31(23(3)40)37-33(43)29-16-22(2)45-38-29)15-14-24-10-12-25(13-11-24)17-28(19-35)34(44)39(4)5/h6-13,16-17,23,27,31,40H,14-15,18,20H2,1-5H3,(H,36,42)(H,37,43)/t23-,27?,31+/m1/s1.

What are the key properties of N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 613.72 g/mol, XLogP of 3.29, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S,6R)-8-[4-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-2-hydroxy-6-[(4-methylphenyl)methylcarbamoyl]-4-oxooctan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 148628862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).