(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

C29H37N3O6S — CID 140500394

IUPAC(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
SMILESCCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C29H37N3O6S/c1-7-10-21(31-27(35)25(33)29(2,3)4)26(34)32-28-30-16-24(39-28)20-12-9-8-11-18(20)17-38-19-13-14-22(36-5)23(15-19)37-6/h8-9,11-16,21,25,33H,7,10,17H2,1-6H3,(H,31,35)(H,30,32,34)/t21?,25-/m1/s1
InChIKeyVUSBFMJHYKUESR-UIDYPRJRSA-N
MW555.70 g/mol
LogP5.04
Rot. Bonds12

About (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

(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 (PubChem CID 140500394) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140500394
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Name(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
SMILESCCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C29H37N3O6S/c1-7-10-21(31-27(35)25(33)29(2,3)4)26(34)32-28-30-16-24(39-28)20-12-9-8-11-18(20)17-38-19-13-14-22(36-5)23(15-19)37-6/h8-9,11-16,21,25,33H,7,10,17H2,1-6H3,(H,31,35)(H,30,32,34)/t21?,25-/m1/s1
InChIKeyVUSBFMJHYKUESR-UIDYPRJRSA-N
XLogP5.04
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500429
(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
(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)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
CID 87219281
2-hydroxy-N-[1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 91380505
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
CID 87747397
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(methoxymethyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 87748843
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 72649627
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of (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?
The InChIKey is VUSBFMJHYKUESR-UIDYPRJRSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-7-10-21(31-27(35)25(33)29(2,3)4)26(34)32-28-30-16-24(39-28)20-12-9-8-11-18(20)17-38-19-13-14-22(36-5)23(15-19)37-6/h8-9,11-16,21,25,33H,7,10,17H2,1-6H3,(H,31,35)(H,30,32,34)/t21?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 555.70 g/mol, XLogP of 5.04, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140500394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).