(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

C32H42ClN5O7S — CID 15954147

IUPAC(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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2ccccc2Cl)CSC1(C)C
InChIInChI=1S/C32H42ClN5O7S/c1-31(2,3)37-29(43)27-32(4,5)46-18-38(27)30(44)26(41)21(15-19-11-7-6-8-12-19)36-28(42)22(16-24(34)39)35-25(40)17-45-23-14-10-9-13-20(23)33/h6-14,21-22,26-27,41H,15-18H2,1-5H3,(H2,34,39)(H,35,40)(H,36,42)(H,37,43)/t21-,22-,26-,27+/m0/s1
InChIKeyKNAIMGDPFPJDOZ-RGXZNCPUSA-N
MW676.24 g/mol
LogP1.76
Rot. Bonds13

About (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

(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 (PubChem CID 15954147) has the molecular formula C32H42ClN5O7S and a molecular weight of 676.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15954147
Molecular FormulaC32H42ClN5O7S
Molecular Weight676.24 g/mol
Exact Mass675.25
IUPAC Name(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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2ccccc2Cl)CSC1(C)C
InChIInChI=1S/C32H42ClN5O7S/c1-31(2,3)37-29(43)27-32(4,5)46-18-38(27)30(44)26(41)21(15-19-11-7-6-8-12-19)36-28(42)22(16-24(34)39)35-25(40)17-45-23-14-10-9-13-20(23)33/h6-14,21-22,26-27,41H,15-18H2,1-5H3,(H2,34,39)(H,35,40)(H,36,42)(H,37,43)/t21-,22-,26-,27+/m0/s1
InChIKeyKNAIMGDPFPJDOZ-RGXZNCPUSA-N
XLogP1.76
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.24
LogP ≤ 51.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-8-yloxyacetyl)amino]butanediamide
CID 15954150
(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-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetyl]amino]butanediamide
CID 15954149
(2S)-N-[(2S,3S)-4-[(4S)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-isoquinolin-5-yloxyacetyl)amino]butanediamide
CID 101051645
(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)-3-[(2S,3S)-3-[[(2S)-4-amino-2-[[2-(2-anilinophenoxy)acetyl]amino]-4-oxobutyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-tert-butyl-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21147672
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
(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
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
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 58805301
(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 501785
benzyl N-[(2R)-4-amino-1-[[(2R,3R)-4-[2-(tert-butylcarbamoyl)azetidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70050286

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)COc2ccccc2Cl)CSC1(C)C.
What is the InChIKey of (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?
The InChIKey is KNAIMGDPFPJDOZ-RGXZNCPUSA-N. The full InChI is InChI=1S/C32H42ClN5O7S/c1-31(2,3)37-29(43)27-32(4,5)46-18-38(27)30(44)26(41)21(15-19-11-7-6-8-12-19)36-28(42)22(16-24(34)39)35-25(40)17-45-23-14-10-9-13-20(23)33/h6-14,21-22,26-27,41H,15-18H2,1-5H3,(H2,34,39)(H,35,40)(H,36,42)(H,37,43)/t21-,22-,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.24 g/mol, XLogP of 1.76, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).