(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide

C34H41N5O5S — CID 89172146

IUPAC(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide
SMILESC=C1SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C34H41N5O5S/c1-20(2)27(37-30(41)25-17-16-23-14-10-11-15-24(23)35-25)31(42)36-26(18-22-12-8-7-9-13-22)29(40)33(44)39-19-45-21(3)28(39)32(43)38-34(4,5)6/h7-17,20,26-29,40H,3,18-19H2,1-2,4-6H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,28-,29-/m0/s1
InChIKeyJIPLMVQRIXFPDO-DZUOILHNSA-N
MW631.80 g/mol
LogP3.41
Rot. Bonds10

About (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide (PubChem CID 89172146) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide
PubChem CID89172146
Molecular FormulaC34H41N5O5S
Molecular Weight631.80 g/mol
Exact Mass631.28
IUPAC Name(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide
SMILESC=C1SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)[C@@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C34H41N5O5S/c1-20(2)27(37-30(41)25-17-16-23-14-10-11-15-24(23)35-25)31(42)36-26(18-22-12-8-7-9-13-22)29(40)33(44)39-19-45-21(3)28(39)32(43)38-34(4,5)6/h7-17,20,26-29,40H,3,18-19H2,1-2,4-6H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,28-,29-/m0/s1
InChIKeyJIPLMVQRIXFPDO-DZUOILHNSA-N
XLogP3.41
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.80
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide 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

N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503185
N-[(2S)-1-[[4-[2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70092011
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091468
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 503206
N-[(2S)-1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-(4-methylpyrimidin-2-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 70091059
CID 59986384
CID 59986384
N-[4-[2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(quinoxaline-2-carbonylamino)butanediamide
CID 78187048
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxobutanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
CID 10073102
(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-[1-[[(2S,3R)-4-[(4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 139633056
N-[1-[[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxopentan-2-yl]quinoline-2-carboxamide
CID 21029466
3-[(2S,3S)-2-hydroxy-3-[[3-methyl-2-(pyridine-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 71215495

Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide (CID 89172146) is (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide is C=C1SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)[C@@H]1C(=O)NC(C)(C)C.
What is the InChIKey of (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide?
The InChIKey is JIPLMVQRIXFPDO-DZUOILHNSA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-20(2)27(37-30(41)25-17-16-23-14-10-11-15-24(23)35-25)31(42)36-26(18-22-12-8-7-9-13-22)29(40)33(44)39-19-45-21(3)28(39)32(43)38-34(4,5)6/h7-17,20,26-29,40H,3,18-19H2,1-2,4-6H3,(H,36,42)(H,37,41)(H,38,43)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide?
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide has a molecular weight of 631.80 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenylbutanoyl]-5-methylidene-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 89172146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).