1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate

C27H34N4O6S — CID 57249133

About 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 57249133) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 57249133
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN(Cc1ccc(O)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
• InChI: InChI=1S/C27H34N4O6S/c1-27(2,3)37-26(35)30-31(15-20-9-11-21(32)12-10-20)16-24(33)23(13-19-7-5-4-6-8-19)29-25(34)36-17-22-14-28-18-38-22/h4-12,14,18,23-24,32-33H,13,15-17H2,1-3H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1
• InChIKey: CZWRTLOTFXGFJU-ZEQRLZLVSA-N
• XLogP: 3.99
• TPSA: 133.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
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 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate (CID 57249133) is 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(O)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is CZWRTLOTFXGFJU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-27(2,3)37-26(35)30-31(15-20-9-11-21(32)12-10-20)16-24(33)23(13-19-7-5-4-6-8-19)29-25(34)36-17-22-14-28-18-38-22/h4-12,14,18,23-24,32-33H,13,15-17H2,1-3H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57249133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).