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

C27H30N4O5S — CID 59603326

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59603326) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[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-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59603326
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncoc2c1
• InChI: InChI=1S/C27H30N4O5S/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)36-16-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-17-37-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24+/m0/s1
• InChIKey: KCNVHXJEALIYQI-BJKOFHAPSA-N
• XLogP: 4.28
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.28
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-[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-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59603326) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[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-[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-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncoc2c1.

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

The InChIKey is KCNVHXJEALIYQI-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)36-16-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-17-37-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 522.63 g/mol, XLogP of 4.28, 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)-4-[1,3-benzoxazole-6-carbonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).