prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C23H31N3O5S — CID 21043078

IUPACprop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC
InChIInChI=1S/C23H31N3O5S/c1-5-12-24-20(28)19-23(3,4)32-15-26(19)21(29)18(27)17(25-22(30)31-13-6-2)14-16-10-8-7-9-11-16/h2,7-11,17-19,27H,5,12-15H2,1,3-4H3,(H,24,28)(H,25,30)
InChIKeyPWRZHZZYDHYSQE-UHFFFAOYSA-N
MW461.58 g/mol
LogP1.52
Rot. Bonds9

About prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 21043078) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID21043078
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nameprop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC
InChIInChI=1S/C23H31N3O5S/c1-5-12-24-20(28)19-23(3,4)32-15-26(19)21(29)18(27)17(25-22(30)31-13-6-2)14-16-10-8-7-9-11-16/h2,7-11,17-19,27H,5,12-15H2,1,3-4H3,(H,24,28)(H,25,30)
InChIKeyPWRZHZZYDHYSQE-UHFFFAOYSA-N
XLogP1.52
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-[(2S,3S)-4-[5,5-dimethyl-4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682408
3-[3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 23396419
3-[(2S,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-propyl-1,3-thiazolidine-4-carboxamide
CID 10229572
tert-butyl N-[4-[4-(benzylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043096
ethyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 59968318
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
tert-butyl N-[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10672815
(1-methylcyclopropyl)methyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 58682445
(4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 10280347
9H-fluoren-9-ylmethyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 71209607
pent-2-enyl N-[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 90924551
prop-2-ynyl N-[(2S,3S)-4-(5,5-dimethyl-1,3-thiazolidin-3-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 142194951

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 21043078) is prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is C#CCOC(=O)NC(Cc1ccccc1)C(O)C(=O)N1CSC(C)(C)C1C(=O)NCCC.
What is the InChIKey of prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is PWRZHZZYDHYSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-12-24-20(28)19-23(3,4)32-15-26(19)21(29)18(27)17(25-22(30)31-13-6-2)14-16-10-8-7-9-11-16/h2,7-11,17-19,27H,5,12-15H2,1,3-4H3,(H,24,28)(H,25,30).
What are the key properties of prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 461.58 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[4-[5,5-dimethyl-4-(propylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 21043078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).