N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C32H35N5O7S — CID 118607985

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

N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118607985) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118607985
• Molecular Formula: C32H35N5O7S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H](CCc2cccc(C=C3SC(=O)N(C)C3=O)c2)N[C@](C=O)(NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C32H35N5O7S/c1-19-8-10-23(11-9-19)17-33-28(40)25(34-32(18-38,21(3)39)35-29(41)26-14-20(2)44-36-26)13-12-22-6-5-7-24(15-22)16-27-30(42)37(4)31(43)45-27/h5-11,14-16,18,21,25,34,39H,12-13,17H2,1-4H3,(H,33,40)(H,35,41)/t21-,25+,32-/m1/s1
• InChIKey: ROZMTKRNGGFUHR-QDFWLLCMSA-N
• XLogP: 2.87
• TPSA: 170.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118607985) is N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](CCc2cccc(C=C3SC(=O)N(C)C3=O)c2)N[C@](C=O)(NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

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

The InChIKey is ROZMTKRNGGFUHR-QDFWLLCMSA-N. The full InChI is InChI=1S/C32H35N5O7S/c1-19-8-10-23(11-9-19)17-33-28(40)25(34-32(18-38,21(3)39)35-29(41)26-14-20(2)44-36-26)13-12-22-6-5-7-24(15-22)16-27-30(42)37(4)31(43)45-27/h5-11,14-16,18,21,25,34,39H,12-13,17H2,1-4H3,(H,33,40)(H,35,41)/t21-,25+,32-/m1/s1.

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

N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 633.73 g/mol, XLogP of 2.87, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-2-[[(2S)-4-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118607985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).