(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

C35H44N6O7S — CID 101051645

IUPAC(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
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)COc2cccc3cnccc23)CSC1(C)C
InChIInChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(16-21-10-7-6-8-11-21)39-31(45)25(17-27(36)42)38-28(43)19-48-26-13-9-12-22-18-37-15-14-23(22)26/h6-15,18,24-25,29-30,44H,16-17,19-20H2,1-5H3,(H2,36,42)(H,38,43)(H,39,45)(H,40,46)/t24-,25-,29-,30-/m0/s1
InChIKeyRDHHXEPRNJGJIN-RCYOKLDESA-N
MW692.84 g/mol
LogP1.66
Rot. Bonds13

About (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

(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 (PubChem CID 101051645) has the molecular formula C35H44N6O7S and a molecular weight of 692.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101051645
Molecular FormulaC35H44N6O7S
Molecular Weight692.84 g/mol
Exact Mass692.30
IUPAC Name(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
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)COc2cccc3cnccc23)CSC1(C)C
InChIInChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(16-21-10-7-6-8-11-21)39-31(45)25(17-27(36)42)38-28(43)19-48-26-13-9-12-22-18-37-15-14-23(22)26/h6-15,18,24-25,29-30,44H,16-17,19-20H2,1-5H3,(H2,36,42)(H,38,43)(H,39,45)(H,40,46)/t24-,25-,29-,30-/m0/s1
InChIKeyRDHHXEPRNJGJIN-RCYOKLDESA-N
XLogP1.66
TPSA193.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.84
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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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-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-(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-(2-chlorophenoxy)acetyl]amino]butanediamide
CID 15954147
(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-[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
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 73347829
(4S)-N-tert-butyl-3-[(2S,3R)-2-hydroxy-3-[[(2S)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfanylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 94450495
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
(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
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
(4S)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 101051637

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)COc2cccc3cnccc23)CSC1(C)C.
What is the InChIKey of (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?
The InChIKey is RDHHXEPRNJGJIN-RCYOKLDESA-N. The full InChI is InChI=1S/C35H44N6O7S/c1-34(2,3)40-32(46)30-35(4,5)49-20-41(30)33(47)29(44)24(16-21-10-7-6-8-11-21)39-31(45)25(17-27(36)42)38-28(43)19-48-26-13-9-12-22-18-37-15-14-23(22)26/h6-15,18,24-25,29-30,44H,16-17,19-20H2,1-5H3,(H2,36,42)(H,38,43)(H,39,45)(H,40,46)/t24-,25-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.84 g/mol, XLogP of 1.66, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101051645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).