ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate

C24H27N5O5S — CID 52909417

IUPACethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1OC
InChIInChI=1S/C24H27N5O5S/c1-4-34-22(31)13-19(18-10-5-6-11-20(18)33-3)27-23(32)16-8-7-9-17(12-16)26-21(30)14-35-24-28-25-15-29(24)2/h5-12,15,19H,4,13-14H2,1-3H3,(H,26,30)(H,27,32)/t19-/m0/s1
InChIKeyKDBPUCKHKNLKQR-IBGZPJMESA-N
MW497.58 g/mol
LogP2.98
Rot. Bonds11

About ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate

ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate (PubChem CID 52909417) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
PubChem CID52909417
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Nameethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1OC
InChIInChI=1S/C24H27N5O5S/c1-4-34-22(31)13-19(18-10-5-6-11-20(18)33-3)27-23(32)16-8-7-9-17(12-16)26-21(30)14-35-24-28-25-15-29(24)2/h5-12,15,19H,4,13-14H2,1-3H3,(H,26,30)(H,27,32)/t19-/m0/s1
InChIKeyKDBPUCKHKNLKQR-IBGZPJMESA-N
XLogP2.98
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-ethoxyphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 42989411
N-benzhydryl-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 39677159
N-(3-methylbutan-2-yl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 51153959
N-(1-cyclopropylethyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55385135
N-[1-(3,4-dichlorophenyl)ethyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55335591
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2385860
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 30199644
N-(3-anilinopropyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 56586412
N-(2-hydroxy-4-methylphenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 46520801
3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112763933
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate (CID 52909417) is ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1)c1ccccc1OC.
What is the InChIKey of ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?
The InChIKey is KDBPUCKHKNLKQR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-4-34-22(31)13-19(18-10-5-6-11-20(18)33-3)27-23(32)16-8-7-9-17(12-16)26-21(30)14-35-24-28-25-15-29(24)2/h5-12,15,19H,4,13-14H2,1-3H3,(H,26,30)(H,27,32)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate?
ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate has a molecular weight of 497.58 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(2-methoxyphenyl)-3-[[3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 52909417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).