2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide

C22H39N3O4S — CID 91171534

IUPAC2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIInChI=1S/C22H39N3O4S/c1-8-10-16(24-20(28)18(26)14(2)3)19(27)25-21-23-13-17(30-21)15(4)11-9-12-22(5,6)29-7/h13-16,18,26H,8-12H2,1-7H3,(H,24,28)(H,23,25,27)
InChIKeyOOUQMNMVOKCSIZ-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.08
Rot. Bonds13

About 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide

2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide (PubChem CID 91171534) has the molecular formula C22H39N3O4S and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
PubChem CID91171534
Molecular FormulaC22H39N3O4S
Molecular Weight441.64 g/mol
Exact Mass441.27
IUPAC Name2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1
InChIInChI=1S/C22H39N3O4S/c1-8-10-16(24-20(28)18(26)14(2)3)19(27)25-21-23-13-17(30-21)15(4)11-9-12-22(5,6)29-7/h13-16,18,26H,8-12H2,1-7H3,(H,24,28)(H,23,25,27)
InChIKeyOOUQMNMVOKCSIZ-UHFFFAOYSA-N
XLogP4.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 72649623
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 72649627
2-[[2-(5-bromo-3-pyridinyl)acetyl]amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]propanamide
CID 10097879
2-hydroxy-N-[1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 91380505
2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
(2S)-N-[5-(6-ethoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]-2-[(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanamide
CID 91185052
(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
CID 87219281
(2S)-2-(4,4-dimethoxybutan-2-ylamino)-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 11566615
2-hydroxy-N-[1-[[5-(6-methoxy-2,6-dimethylheptyl)-1,2-oxazol-3-yl]amino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 11259543
N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
CID 91275313
(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)-3-ethyl-2-hydroxy-N-[1-oxo-1-[[5-[2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]amino]pentan-2-yl]pentanamide
CID 91406685

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide (CID 91171534) is 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide is CCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCCC(C)(C)OC)s1.
What is the InChIKey of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide?
The InChIKey is OOUQMNMVOKCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4S/c1-8-10-16(24-20(28)18(26)14(2)3)19(27)25-21-23-13-17(30-21)15(4)11-9-12-22(5,6)29-7/h13-16,18,26H,8-12H2,1-7H3,(H,24,28)(H,23,25,27).
What are the key properties of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide?
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide has a molecular weight of 441.64 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 91171534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).