3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

C25H29N5O4S — CID 124631094

IUPAC3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C25H29N5O4S/c1-5-30-22(21(15(2)3)27-23(32)17-9-6-8-16(4)12-17)28-29-25(30)35-14-20(31)26-19-11-7-10-18(13-19)24(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)(H,33,34)/t21-/m0/s1
InChIKeyARIZWRHLYZIAML-NRFANRHFSA-N
MW495.61 g/mol
LogP4.16
Rot. Bonds10

About 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 124631094) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID124631094
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
InChIInChI=1S/C25H29N5O4S/c1-5-30-22(21(15(2)3)27-23(32)17-9-6-8-16(4)12-17)28-29-25(30)35-14-20(31)26-19-11-7-10-18(13-19)24(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)(H,33,34)/t21-/m0/s1
InChIKeyARIZWRHLYZIAML-NRFANRHFSA-N
XLogP4.16
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-[[5-[(1R)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126348556
N-[1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945719
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126360392
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126178825
N-[(1S)-1-[4-ethyl-5-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126156691
N-[(1R)-1-[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126161985
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124578992
N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 1021133
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126365195
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid (CID 124631094) is 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.
What is the InChIKey of 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is ARIZWRHLYZIAML-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-5-30-22(21(15(2)3)27-23(32)17-9-6-8-16(4)12-17)28-29-25(30)35-14-20(31)26-19-11-7-10-18(13-19)24(33)34/h6-13,15,21H,5,14H2,1-4H3,(H,26,31)(H,27,32)(H,33,34)/t21-/m0/s1.
What are the key properties of 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 495.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 124631094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).