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

C29H35N5O5S — CID 59603304

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603304) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603304
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CCNc1nc2ccc(C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
• InChI: InChI=1S/C29H35N5O5S/c1-4-31-28-32-23-11-10-21(13-26(23)39-28)27(36)34(15-19(2)3)16-25(35)24(12-20-8-6-5-7-9-20)33-29(37)38-17-22-14-30-18-40-22/h5-11,13-14,18-19,24-25,35H,4,12,15-17H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m0/s1
• InChIKey: ZGYNRHPMXDOXFV-LOSJGSFVSA-N
• XLogP: 4.71
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603304) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCNc1nc2ccc(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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZGYNRHPMXDOXFV-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-4-31-28-32-23-11-10-21(13-26(23)39-28)27(36)34(15-19(2)3)16-25(35)24(12-20-8-6-5-7-9-20)33-29(37)38-17-22-14-30-18-40-22/h5-11,13-14,18-19,24-25,35H,4,12,15-17H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m0/s1.

What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethylamino)-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-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 4.71, 13 rotatable bonds, 3 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-[[2-(ethylamino)-1,3-benzoxazole-6-carbonyl]-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).