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

C28H25N5O5S — CID 90706345

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 90706345) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 90706345
• Molecular Formula: C28H25N5O5S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.16
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: C#CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NC#C)oc2c1
• InChI: InChI=1S/C28H25N5O5S/c1-3-12-33(26(35)20-10-11-22-25(14-20)38-27(31-22)30-4-2)16-24(34)23(13-19-8-6-5-7-9-19)32-28(36)37-17-21-15-29-18-39-21/h1-2,5-11,14-15,18,23-24,34H,12-13,16-17H2,(H,30,31)(H,32,36)/t23-,24+/m0/s1
• InChIKey: XXWLBPIAUPAFQU-BJKOFHAPSA-N
• XLogP: 3.26
• TPSA: 129.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 90706345) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

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

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

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

The InChIKey is XXWLBPIAUPAFQU-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-3-12-33(26(35)20-10-11-22-25(14-20)38-27(31-22)30-4-2)16-24(34)23(13-19-8-6-5-7-9-19)32-28(36)37-17-21-15-29-18-39-21/h1-2,5-11,14-15,18,23-24,34H,12-13,16-17H2,(H,30,31)(H,32,36)/t23-,24+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[[2-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 543.61 g/mol, XLogP of 3.26, 11 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-(ethynylamino)-1,3-benzoxazole-6-carbonyl]-prop-2-ynylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 90706345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).