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

C25H39N3O5S — CID 10672815

IUPACtert-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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CSC1(C)C
InChIInChI=1S/C25H39N3O5S/c1-23(2,3)27-20(30)19-25(7,8)34-15-28(19)21(31)18(29)17(14-16-12-10-9-11-13-16)26-22(32)33-24(4,5)6/h9-13,17-19,29H,14-15H2,1-8H3,(H,26,32)(H,27,30)/t17-,18+,19+/m0/s1
InChIKeyDHFQXZJBDMTKBV-IPMKNSEASA-N
MW493.67 g/mol
LogP3.08
Rot. Bonds6

About 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

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 (PubChem CID 10672815) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10672815
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC Nametert-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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CSC1(C)C
InChIInChI=1S/C25H39N3O5S/c1-23(2,3)27-20(30)19-25(7,8)34-15-28(19)21(31)18(29)17(14-16-12-10-9-11-13-16)26-22(32)33-24(4,5)6/h9-13,17-19,29H,14-15H2,1-8H3,(H,26,32)(H,27,30)/t17-,18+,19+/m0/s1
InChIKeyDHFQXZJBDMTKBV-IPMKNSEASA-N
XLogP3.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl N-[4-[[(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]-4-oxobutyl]carbamate
CID 514749
N-benzyl-3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043034
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
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(2-chlorophenoxy)acetyl]amino]butanediamide
CID 15954147
methyl N-[(1S)-2-[[(2S)-1-[[(2S,3S)-4-[(4R)-4-[(tert-butylamino)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxo-1-phenylethyl]carbamate
CID 54580259
N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 70245493
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]butanediamide
CID 501847
(2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide
CID 501799
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-(3-propan-2-yloxyphenoxy)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 501842
(4-methoxycyclohexyl) 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 58682251
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CSC1(C)C.
What is the InChIKey of 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?
The InChIKey is DHFQXZJBDMTKBV-IPMKNSEASA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-23(2,3)27-20(30)19-25(7,8)34-15-28(19)21(31)18(29)17(14-16-12-10-9-11-13-16)26-22(32)33-24(4,5)6/h9-13,17-19,29H,14-15H2,1-8H3,(H,26,32)(H,27,30)/t17-,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.67 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10672815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).