(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

C38H50N6O6S — CID 21147672

IUPAC(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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC[C@H](CC(N)=O)NC(=O)COc2ccccc2Nc2ccccc2)CSC1(C)C
InChIInChI=1S/C38H50N6O6S/c1-37(2,3)43-35(48)34-38(4,5)51-24-44(34)36(49)33(47)29(20-25-14-8-6-9-15-25)40-22-27(21-31(39)45)42-32(46)23-50-30-19-13-12-18-28(30)41-26-16-10-7-11-17-26/h6-19,27,29,33-34,40-41,47H,20-24H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t27-,29-,33-,34+/m0/s1
InChIKeyQUCTWLRMNLVMOZ-ONYCCKAVSA-N
MW718.92 g/mol
LogP3.33
Rot. Bonds16

About (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

(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 (PubChem CID 21147672) has the molecular formula C38H50N6O6S and a molecular weight of 718.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21147672
Molecular FormulaC38H50N6O6S
Molecular Weight718.92 g/mol
Exact Mass718.35
IUPAC Name(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
SMILESCC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC[C@H](CC(N)=O)NC(=O)COc2ccccc2Nc2ccccc2)CSC1(C)C
InChIInChI=1S/C38H50N6O6S/c1-37(2,3)43-35(48)34-38(4,5)51-24-44(34)36(49)33(47)29(20-25-14-8-6-9-15-25)40-22-27(21-31(39)45)42-32(46)23-50-30-19-13-12-18-28(30)41-26-16-10-7-11-17-26/h6-19,27,29,33-34,40-41,47H,20-24H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t27-,29-,33-,34+/m0/s1
InChIKeyQUCTWLRMNLVMOZ-ONYCCKAVSA-N
XLogP3.33
TPSA175.12 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 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-(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-(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
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-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-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-naphthalen-1-yl-1,3-thiazolidine-4-carboxamide
CID 70995447
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC[C@H](CC(N)=O)NC(=O)COc2ccccc2Nc2ccccc2)CSC1(C)C.
What is the InChIKey of (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?
The InChIKey is QUCTWLRMNLVMOZ-ONYCCKAVSA-N. The full InChI is InChI=1S/C38H50N6O6S/c1-37(2,3)43-35(48)34-38(4,5)51-24-44(34)36(49)33(47)29(20-25-14-8-6-9-15-25)40-22-27(21-31(39)45)42-32(46)23-50-30-19-13-12-18-28(30)41-26-16-10-7-11-17-26/h6-19,27,29,33-34,40-41,47H,20-24H2,1-5H3,(H2,39,45)(H,42,46)(H,43,48)/t27-,29-,33-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 718.92 g/mol, XLogP of 3.33, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21147672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).