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

C30H37N5O6S — CID 59603325

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603325) has the molecular formula C30H37N5O6S and a molecular weight of 595.72 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-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(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603325
• Molecular Formula: C30H37N5O6S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.25
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCN(C)c1nc2ccc(C(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)CC(C)(C)O)cc2o1
• InChI: InChI=1S/C30H37N5O6S/c1-5-34(4)28-32-23-12-11-21(14-26(23)41-28)27(37)35(18-30(2,3)39)16-25(36)24(13-20-9-7-6-8-10-20)33-29(38)40-17-22-15-31-19-42-22/h6-12,14-15,19,24-25,36,39H,5,13,16-18H2,1-4H3,(H,33,38)/t24-,25+/m0/s1
• InChIKey: PFEFYYZIBALVTE-LOSJGSFVSA-N
• XLogP: 3.85
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-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(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603325) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-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(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-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(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCN(C)c1nc2ccc(C(=O)N(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)CC(C)(C)O)cc2o1.

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

The InChIKey is PFEFYYZIBALVTE-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H37N5O6S/c1-5-34(4)28-32-23-12-11-21(14-26(23)41-28)27(37)35(18-30(2,3)39)16-25(36)24(13-20-9-7-6-8-10-20)33-29(38)40-17-22-15-31-19-42-22/h6-12,14-15,19,24-25,36,39H,5,13,16-18H2,1-4H3,(H,33,38)/t24-,25+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 595.72 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-[ethyl(methyl)amino]-1,3-benzoxazole-6-carbonyl]-(2-hydroxy-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).