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

C30H31N5O5S — CID 59603305

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate (PubChem CID 59603305) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate
• PubChem CID: 59603305
• Molecular Formula: C30H31N5O5S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.20
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate
• SMILES: C#CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N3CCCC3)oc2c1
• InChI: InChI=1S/C30H31N5O5S/c1-2-12-35(28(37)22-10-11-24-27(16-22)40-29(32-24)34-13-6-7-14-34)18-26(36)25(15-21-8-4-3-5-9-21)33-30(38)39-19-23-17-31-20-41-23/h1,3-5,8-11,16-17,20,25-26,36H,6-7,12-15,18-19H2,(H,33,38)/t25-,26+/m0/s1
• InChIKey: KUJLAGMVWGXVMF-IZZNHLLZSA-N
• XLogP: 3.86
• TPSA: 121.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate (CID 59603305) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate is C#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)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate?

The InChIKey is KUJLAGMVWGXVMF-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-2-12-35(28(37)22-10-11-24-27(16-22)40-29(32-24)34-13-6-7-14-34)18-26(36)25(15-21-8-4-3-5-9-21)33-30(38)39-19-23-17-31-20-41-23/h1,3-5,8-11,16-17,20,25-26,36H,6-7,12-15,18-19H2,(H,33,38)/t25-,26+/m0/s1.

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

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate has a molecular weight of 573.68 g/mol, XLogP of 3.86, 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)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-(2-pyrrolidin-1-yl-1,3-benzoxazole-6-carbonyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 59603305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).