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

C29H27N5O5S — CID 59603324

IUPAC1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate
SMILESC#CCNc1nc2ccc(C(=O)N(CC#C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIInChI=1S/C29H27N5O5S/c1-3-12-31-28-32-23-11-10-21(15-26(23)39-28)27(36)34(13-4-2)17-25(35)24(14-20-8-6-5-7-9-20)33-29(37)38-18-22-16-30-19-40-22/h1-2,5-11,15-16,19,24-25,35H,12-14,17-18H2,(H,31,32)(H,33,37)/t24-,25+/m0/s1
InChIKeyAFLLEMMCAWXUGY-LOSJGSFVSA-N
MW557.63 g/mol
LogP3.30
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-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-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate (PubChem CID 59603324) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate
PubChem CID59603324
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate
SMILESC#CCNc1nc2ccc(C(=O)N(CC#C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OCc3cncs3)cc2o1
InChIInChI=1S/C29H27N5O5S/c1-3-12-31-28-32-23-11-10-21(15-26(23)39-28)27(36)34(13-4-2)17-25(35)24(14-20-8-6-5-7-9-20)33-29(37)38-18-22-16-30-19-40-22/h1-2,5-11,15-16,19,24-25,35H,12-14,17-18H2,(H,31,32)(H,33,37)/t24-,25+/m0/s1
InChIKeyAFLLEMMCAWXUGY-LOSJGSFVSA-N
XLogP3.30
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate (CID 59603324) is 1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate is C#CCNc1nc2ccc(C(=O)N(CC#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)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate?
The InChIKey is AFLLEMMCAWXUGY-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-3-12-31-28-32-23-11-10-21(15-26(23)39-28)27(36)34(13-4-2)17-25(35)24(14-20-8-6-5-7-9-20)33-29(37)38-18-22-16-30-19-40-22/h1-2,5-11,15-16,19,24-25,35H,12-14,17-18H2,(H,31,32)(H,33,37)/t24-,25+/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-(prop-2-ynylamino)-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-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate has a molecular weight of 557.63 g/mol, XLogP of 3.30, 12 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)-3-hydroxy-1-phenyl-4-[prop-2-ynyl-[2-(prop-2-ynylamino)-1,3-benzoxazole-6-carbonyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 59603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).