benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H36N4O5S2 — CID 139827646

About benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139827646) has the molecular formula C35H36N4O5S2 and a molecular weight of 656.83 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139827646
• Molecular Formula: C35H36N4O5S2
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.21
• IUPAC Name: benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H](NC(=O)[C@@H](Cc2ccccc2)C(=O)c2nccs2)CS[C@@H]1c1ccccc1
• InChI: InChI=1S/C35H36N4O5S2/c1-23(2)29(38-35(43)44-21-25-14-8-4-9-15-25)33(42)39-28(22-46-34(39)26-16-10-5-11-17-26)37-31(41)27(20-24-12-6-3-7-13-24)30(40)32-36-18-19-45-32/h3-19,23,27-29,34H,20-22H2,1-2H3,(H,37,41)(H,38,43)/t27-,28+,29-,34+/m0/s1
• InChIKey: PWIWYQAQYGUJFH-HKRZWTHNSA-N
• XLogP: 5.85
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139827646) is benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1[C@@H](NC(=O)[C@@H](Cc2ccccc2)C(=O)c2nccs2)CS[C@@H]1c1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PWIWYQAQYGUJFH-HKRZWTHNSA-N. The full InChI is InChI=1S/C35H36N4O5S2/c1-23(2)29(38-35(43)44-21-25-14-8-4-9-15-25)33(42)39-28(22-46-34(39)26-16-10-5-11-17-26)37-31(41)27(20-24-12-6-3-7-13-24)30(40)32-36-18-19-45-32/h3-19,23,27-29,34H,20-22H2,1-2H3,(H,37,41)(H,38,43)/t27-,28+,29-,34+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 656.83 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2R,4R)-4-[[(2S)-2-benzyl-3-oxo-3-(1,3-thiazol-2-yl)propanoyl]amino]-2-phenyl-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139827646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).