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

C21H35N3O3S — CID 72649623

IUPAC2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCC=C(C)C)s1
InChIInChI=1S/C21H35N3O3S/c1-7-9-16(23-20(27)18(25)14(4)5)19(26)24-21-22-12-17(28-21)15(6)11-8-10-13(2)3/h10,12,14-16,18,25H,7-9,11H2,1-6H3,(H,23,27)(H,22,24,26)
InChIKeyJWACBBCMXAFRIX-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.23
Rot. Bonds11

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

2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide (PubChem CID 72649623) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
PubChem CID72649623
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCC=C(C)C)s1
InChIInChI=1S/C21H35N3O3S/c1-7-9-16(23-20(27)18(25)14(4)5)19(26)24-21-22-12-17(28-21)15(6)11-8-10-13(2)3/h10,12,14-16,18,25H,7-9,11H2,1-6H3,(H,23,27)(H,22,24,26)
InChIKeyJWACBBCMXAFRIX-UHFFFAOYSA-N
XLogP4.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide?
The IUPAC name of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide (CID 72649623) is 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide?
The canonical SMILES for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide is CCCC(NC(=O)C(O)C(C)C)C(=O)Nc1ncc(C(C)CCC=C(C)C)s1.
What is the InChIKey of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide?
The InChIKey is JWACBBCMXAFRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-7-9-16(23-20(27)18(25)14(4)5)19(26)24-21-22-12-17(28-21)15(6)11-8-10-13(2)3/h10,12,14-16,18,25H,7-9,11H2,1-6H3,(H,23,27)(H,22,24,26).
What are the key properties of 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide?
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide has a molecular weight of 409.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methylhept-5-en-2-yl)-1,3-thiazol-2-yl]pentanamide is sourced from PubChem (CID 72649623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).