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

C29H34N4O5S — CID 59603336

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603336) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603336
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C29H34N4O5S/c1-4-27-31-23-11-10-21(13-26(23)38-27)28(35)33(15-19(2)3)16-25(34)24(12-20-8-6-5-7-9-20)32-29(36)37-17-22-14-30-18-39-22/h5-11,13-14,18-19,24-25,34H,4,12,15-17H2,1-3H3,(H,32,36)/t24-,25+/m0/s1
• InChIKey: UQSOMQDTFBVVRY-LOSJGSFVSA-N
• XLogP: 4.84
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.84
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)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603336) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCc1nc2ccc(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)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is UQSOMQDTFBVVRY-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-4-27-31-23-11-10-21(13-26(23)38-27)28(35)33(15-19(2)3)16-25(34)24(12-20-8-6-5-7-9-20)32-29(36)37-17-22-14-30-18-39-22/h5-11,13-14,18-19,24-25,34H,4,12,15-17H2,1-3H3,(H,32,36)/t24-,25+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 550.68 g/mol, XLogP of 4.84, 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)-4-[(2-ethyl-1,3-benzoxazole-6-carbonyl)-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).