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

C31H33N5O8S — CID 140887991

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

N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 140887991) has the molecular formula C31H33N5O8S and a molecular weight of 635.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 140887991
• Molecular Formula: C31H33N5O8S
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.20
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C3SC(=O)N(C)C3=O)c2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C31H33N5O8S/c1-17-8-10-20(11-9-17)15-32-27(38)24(33-29(40)26(19(3)37)34-28(39)23-12-18(2)44-35-23)16-43-22-7-5-6-21(13-22)14-25-30(41)36(4)31(42)45-25/h5-14,19,24,26,37H,15-16H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t19-,24+,26+/m1/s1
• InChIKey: CHHZLKMYSKCFML-LUPFDQBXSA-N
• XLogP: 2.32
• TPSA: 180.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 140887991) is N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-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-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C3SC(=O)N(C)C3=O)c2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

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

The InChIKey is CHHZLKMYSKCFML-LUPFDQBXSA-N. The full InChI is InChI=1S/C31H33N5O8S/c1-17-8-10-20(11-9-17)15-32-27(38)24(33-29(40)26(19(3)37)34-28(39)23-12-18(2)44-35-23)16-43-22-7-5-6-21(13-22)14-25-30(41)36(4)31(42)45-25/h5-14,19,24,26,37H,15-16H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t19-,24+,26+/m1/s1.

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

N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 635.70 g/mol, XLogP of 2.32, 12 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-1-[[(2S)-3-[3-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140887991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).