(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

C35H50N4O9S2 — CID 501842

IUPAC(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
SMILESCC(C)Oc1cccc(OCC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H50N4O9S2/c1-22(2)48-25-16-12-15-24(18-25)47-19-28(40)36-27(20-50(8,45)46)31(42)37-26(17-23-13-10-9-11-14-23)29(41)33(44)39-21-49-35(6,7)30(39)32(43)38-34(3,4)5/h9-16,18,22,26-27,29-30,41H,17,19-21H2,1-8H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,29-,30+/m0/s1
InChIKeySQXIIEZNOYEERT-ZSEJKAPFSA-N
MW734.94 g/mol
LogP2.07
Rot. Bonds15

About (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

(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 (PubChem CID 501842) has the molecular formula C35H50N4O9S2 and a molecular weight of 734.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID501842
Molecular FormulaC35H50N4O9S2
Molecular Weight734.94 g/mol
Exact Mass734.30
IUPAC Name(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
SMILESCC(C)Oc1cccc(OCC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C35H50N4O9S2/c1-22(2)48-25-16-12-15-24(18-25)47-19-28(40)36-27(20-50(8,45)46)31(42)37-26(17-23-13-10-9-11-14-23)29(41)33(44)39-21-49-35(6,7)30(39)32(43)38-34(3,4)5/h9-16,18,22,26-27,29-30,41H,17,19-21H2,1-8H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,29-,30+/m0/s1
InChIKeySQXIIEZNOYEERT-ZSEJKAPFSA-N
XLogP2.07
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.94
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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-[(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-quinolin-8-yloxyacetyl)amino]butanediamide
CID 15954150
(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
(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
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
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 16727978
(4R)-3-[(2S,3S)-3-[[2-(3-aminophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 44588304
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)Oc1cccc(OCC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NC(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is SQXIIEZNOYEERT-ZSEJKAPFSA-N. The full InChI is InChI=1S/C35H50N4O9S2/c1-22(2)48-25-16-12-15-24(18-25)47-19-28(40)36-27(20-50(8,45)46)31(42)37-26(17-23-13-10-9-11-14-23)29(41)33(44)39-21-49-35(6,7)30(39)32(43)38-34(3,4)5/h9-16,18,22,26-27,29-30,41H,17,19-21H2,1-8H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 734.94 g/mol, XLogP of 2.07, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 501842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).