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

C29H33N5O5S — CID 59603314

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603314) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603314
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
• InChI: InChI=1S/C29H33N5O5S/c1-2-33(27(36)21-10-11-23-26(15-21)39-28(31-23)34-12-6-7-13-34)17-25(35)24(14-20-8-4-3-5-9-20)32-29(37)38-18-22-16-30-19-40-22/h3-5,8-11,15-16,19,24-25,35H,2,6-7,12-14,17-18H2,1H3,(H,32,37)/t24-,25+/m0/s1
• InChIKey: UZHUXAQEJDDGHJ-LOSJGSFVSA-N
• XLogP: 4.25
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603314) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1.

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

The InChIKey is UZHUXAQEJDDGHJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-2-33(27(36)21-10-11-23-26(15-21)39-28(31-23)34-12-6-7-13-34)17-25(35)24(14-20-8-4-3-5-9-20)32-29(37)38-18-22-16-30-19-40-22/h3-5,8-11,15-16,19,24-25,35H,2,6-7,12-14,17-18H2,1H3,(H,32,37)/t24-,25+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 563.68 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[ethyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).