N-[3-hydroxy-1-[[4-[4-[(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 135236660

About N-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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 135236660) has the molecular formula C32H35N5O7S and a molecular weight of 633.73 g/mol. Its IUPAC name is N-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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: 135236660
• Molecular Formula: C32H35N5O7S
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.23
• IUPAC Name: N-[3-hydroxy-1-[[4-[4-[(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(CCc2ccc(C=C3SC(=O)N(C)C3=O)cc2)NC(=O)C(NC(=O)c2cc(C)on2)C(C)O)cc1
• InChI: InChI=1S/C32H35N5O7S/c1-18-5-7-23(8-6-18)17-33-28(39)24(34-30(41)27(20(3)38)35-29(40)25-15-19(2)44-36-25)14-13-21-9-11-22(12-10-21)16-26-31(42)37(4)32(43)45-26/h5-12,15-16,20,24,27,38H,13-14,17H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)
• InChIKey: YMQKDSFGJSEKQO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 170.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• 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	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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 135236660) is N-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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(CCc2ccc(C=C3SC(=O)N(C)C3=O)cc2)NC(=O)C(NC(=O)c2cc(C)on2)C(C)O)cc1.

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

What are the key properties of N-[3-hydroxy-1-[[4-[4-[(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-[3-hydroxy-1-[[4-[4-[(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, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[[4-[4-[(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 135236660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).