(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide

C27H33N3O4S — CID 87219281

IUPAC(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(-c2ccc(C)cc2COc2ccccc2)s1
InChIInChI=1S/C27H33N3O4S/c1-5-9-22(29-26(33)24(31)17(2)3)25(32)30-27-28-15-23(35-27)21-13-12-18(4)14-19(21)16-34-20-10-7-6-8-11-20/h6-8,10-15,17,22,24,31H,5,9,16H2,1-4H3,(H,29,33)(H,28,30,32)/t22-,24-/m0/s1
InChIKeyBZHFOEJHCFMVRZ-UPVQGACJSA-N
MW495.65 g/mol
LogP4.94
Rot. Bonds11

About (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide

(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide (PubChem CID 87219281) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
PubChem CID87219281
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
SMILESCCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(-c2ccc(C)cc2COc2ccccc2)s1
InChIInChI=1S/C27H33N3O4S/c1-5-9-22(29-26(33)24(31)17(2)3)25(32)30-27-28-15-23(35-27)21-13-12-18(4)14-19(21)16-34-20-10-7-6-8-11-20/h6-8,10-15,17,22,24,31H,5,9,16H2,1-4H3,(H,29,33)(H,28,30,32)/t22-,24-/m0/s1
InChIKeyBZHFOEJHCFMVRZ-UPVQGACJSA-N
XLogP4.94
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-ethyl-2-hydroxy-N-[1-oxo-1-[[5-[2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]amino]pentan-2-yl]pentanamide
CID 91406685
(2R)-3-ethyl-2-hydroxy-N-[1-oxo-1-[[5-[2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]amino]pentan-2-yl]pentanamide
CID 91463263
(2S)-N-[1-[[5-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500393
(2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500410
(2S)-N-[1-[[5-[2-[(3,4-dimethoxyphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500394
(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500429
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 72649627
(2S)-N-[(2S)-1-[[5-[2-[(2,3-dichlorophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 87219091
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-phenyl-1H-pyrazol-3-yl)pentanamide
CID 90913079
2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 91171534
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 72649623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide (CID 87219281) is (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide is CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc(-c2ccc(C)cc2COc2ccccc2)s1.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide?
The InChIKey is BZHFOEJHCFMVRZ-UPVQGACJSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-9-22(29-26(33)24(31)17(2)3)25(32)30-27-28-15-23(35-27)21-13-12-18(4)14-19(21)16-34-20-10-7-6-8-11-20/h6-8,10-15,17,22,24,31H,5,9,16H2,1-4H3,(H,29,33)(H,28,30,32)/t22-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide?
(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide has a molecular weight of 495.65 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 87219281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).