1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

C33H34N4O5S — CID 59603337

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59603337) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603337
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(-c3ccccc3)oc2c1
• InChI: InChI=1S/C33H34N4O5S/c1-22(2)18-37(32(39)25-13-14-27-30(16-25)42-31(35-27)24-11-7-4-8-12-24)19-29(38)28(15-23-9-5-3-6-10-23)36-33(40)41-20-26-17-34-21-43-26/h3-14,16-17,21-22,28-29,38H,15,18-20H2,1-2H3,(H,36,40)/t28-,29+/m0/s1
• InChIKey: PFOCQARJLIDBDQ-URLMMPGGSA-N
• XLogP: 5.95
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59603337) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(-c3ccccc3)oc2c1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

The InChIKey is PFOCQARJLIDBDQ-URLMMPGGSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-22(2)18-37(32(39)25-13-14-27-30(16-25)42-31(35-27)24-11-7-4-8-12-24)19-29(38)28(15-23-9-5-3-6-10-23)36-33(40)41-20-26-17-34-21-43-26/h3-14,16-17,21-22,28-29,38H,15,18-20H2,1-2H3,(H,36,40)/t28-,29+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 598.73 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-phenyl-1,3-benzoxazole-6-carbonyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).