5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid

C20H24N2O4S — CID 122110986

IUPAC5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H24N2O4S/c1-12(2)10-16(22-18(23)15-7-5-4-6-13(15)3)19(24)21-11-14-8-9-17(27-14)20(25)26/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyNWZBGTMWVHFDIN-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.22
Rot. Bonds8

About 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110986) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110986
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1ccccc1C(=O)NC(CC(C)C)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C20H24N2O4S/c1-12(2)10-16(22-18(23)15-7-5-4-6-13(15)3)19(24)21-11-14-8-9-17(27-14)20(25)26/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyNWZBGTMWVHFDIN-UHFFFAOYSA-N
XLogP3.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]-1-oxopentan-2-yl]benzamide
CID 86825605
2-methyl-N-[4-methyl-1-oxo-1-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pentan-2-yl]benzamide
CID 43017874
2-methyl-N-[4-methyl-1-oxo-1-[(4-pyrrolidin-1-ylphenyl)methylamino]pentan-2-yl]benzamide
CID 46461356
N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120651928
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
CID 9482953
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
2-methyl-N-[(2S)-4-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]benzamide
CID 9483335
5-[[[2-(dimethylamino)-2-(2-methylphenyl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 72854905
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
CID 49209114

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110986) is 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid is Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is NWZBGTMWVHFDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-12(2)10-16(22-18(23)15-7-5-4-6-13(15)3)19(24)21-11-14-8-9-17(27-14)20(25)26/h4-9,12,16H,10-11H2,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).