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

C28H32N4O5S — CID 59603310

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 59603310) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603310
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: Cc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C28H32N4O5S/c1-18(2)14-32(27(34)21-9-10-23-26(12-21)37-19(3)30-23)15-25(33)24(11-20-7-5-4-6-8-20)31-28(35)36-16-22-13-29-17-38-22/h4-10,12-13,17-18,24-25,33H,11,14-16H2,1-3H3,(H,31,35)/t24-,25+/m0/s1
• InChIKey: NVWBTVGTFCSKEI-LOSJGSFVSA-N
• XLogP: 4.59
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.59
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-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 59603310) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is Cc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1.

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

The InChIKey is NVWBTVGTFCSKEI-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-18(2)14-32(27(34)21-9-10-23-26(12-21)37-19(3)30-23)15-25(33)24(11-20-7-5-4-6-8-20)31-28(35)36-16-22-13-29-17-38-22/h4-10,12-13,17-18,24-25,33H,11,14-16H2,1-3H3,(H,31,35)/t24-,25+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.65 g/mol, XLogP of 4.59, 11 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-methyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).