methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate

C36H52N6O7S — CID 54580259

About methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 54580259) has the molecular formula C36H52N6O7S and a molecular weight of 712.91 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 54580259
• Molecular Formula: C36H52N6O7S
• Molecular Weight: 712.91 g/mol
• Exact Mass: 712.36
• IUPAC Name: methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NNC(C)(C)C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C36H52N6O7S/c1-34(2,3)27(39-29(44)25(38-33(48)49-9)23-18-14-11-15-19-23)30(45)37-24(20-22-16-12-10-13-17-22)26(43)32(47)42-21-50-36(7,8)28(42)31(46)40-41-35(4,5)6/h10-19,24-28,41,43H,20-21H2,1-9H3,(H,37,45)(H,38,48)(H,39,44)(H,40,46)/t24-,25-,26-,27+,28+/m0/s1
• InChIKey: WFEGIEYTJHJHOO-APNLASKRSA-N
• XLogP: 2.80
• TPSA: 178.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.91
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate (CID 54580259) is methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NNC(C)(C)C)C(C)(C)C)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is WFEGIEYTJHJHOO-APNLASKRSA-N. The full InChI is InChI=1S/C36H52N6O7S/c1-34(2,3)27(39-29(44)25(38-33(48)49-9)23-18-14-11-15-19-23)30(45)37-24(20-22-16-12-10-13-17-22)26(43)32(47)42-21-50-36(7,8)28(42)31(46)40-41-35(4,5)6/h10-19,24-28,41,43H,20-21H2,1-9H3,(H,37,45)(H,38,48)(H,39,44)(H,40,46)/t24-,25-,26-,27+,28+/m0/s1.

What are the key properties of methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 712.91 g/mol, XLogP of 2.80, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 54580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).