3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid

C35H46N8O7 — CID 176577941

IUPAC3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid
SMILESCCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)O)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C35H46N8O7/c1-6-23-8-7-9-25(16-23)26-18-28(32(37-19-26)33(48)36-13-10-27-21-43(40-39-27)15-12-31(46)47)38-29(44)22-42(34(49)50-35(2,3)4)20-24-11-14-41(5)30(45)17-24/h7-9,16,18-19,21,24H,6,10-15,17,20,22H2,1-5H3,(H,36,48)(H,38,44)(H,46,47)
InChIKeyGZWMFSLWZRYARC-UHFFFAOYSA-N
MW690.80 g/mol
LogP3.39
Rot. Bonds14

About 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid

3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid (PubChem CID 176577941) has the molecular formula C35H46N8O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid
PubChem CID176577941
Molecular FormulaC35H46N8O7
Molecular Weight690.80 g/mol
Exact Mass690.35
IUPAC Name3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid
SMILESCCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)O)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C35H46N8O7/c1-6-23-8-7-9-25(16-23)26-18-28(32(37-19-26)33(48)36-13-10-27-21-43(40-39-27)15-12-31(46)47)38-29(44)22-42(34(49)50-35(2,3)4)20-24-11-14-41(5)30(45)17-24/h7-9,16,18-19,21,24H,6,10-15,17,20,22H2,1-5H3,(H,36,48)(H,38,44)(H,46,47)
InChIKeyGZWMFSLWZRYARC-UHFFFAOYSA-N
XLogP3.39
TPSA188.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[2-[2-[1-[3-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate
CID 176760932
tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176581675
N-[2-[2-[3-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]acetyl]amino]pyridine-2-carboxamide
CID 176576822
tert-butyl N-[2-[[5-(3-ethylphenyl)-2-methyl-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
CID 176575811
tert-butyl N-[2-[2-(2-aminoethoxy)ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]carbamate
CID 176581654
(2,3,4,5,6-pentafluorophenyl) 2-[4-[[1-[5-(3-ethylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl-(pyrimidin-4-ylmethyl)amino]acetyl]amino]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 176577888
2-[(1-methyl-2-oxopiperidin-4-yl)methylamino]-N-(5-phenyl-2-propanoyl-3-pyridinyl)acetamide;molecular hydrogen
CID 176581188
ethane;ethyl 2-[2-[2-[[3-[[2-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-5-phenylpyridine-2-carbonyl]amino]ethoxy]ethylamino]acetate
CID 176575588
tert-butyl N-[5-(3-ethylphenyl)-2-[4-[[1-[2-[2-[hydroxy(methyl)amino]ethylamino]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 176577408
5-(3-ethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-2-carboxylic acid
CID 176581566
2-[4-[1-[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]acetic acid
CID 176577507
tert-butyl N-[2-[[5-(3-ethylphenyl)-2-(2-methylpropanoyl)-3-pyridinyl]amino]-2-oxoethyl]-N-(pyrimidin-4-ylmethyl)carbamate;N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-2-[(2-methylpropan-2-yl)oxy]acetamide;molecular hydrogen
CID 176582632

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid (CID 176577941) is 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid is CCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)O)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid?
The InChIKey is GZWMFSLWZRYARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O7/c1-6-23-8-7-9-25(16-23)26-18-28(32(37-19-26)33(48)36-13-10-27-21-43(40-39-27)15-12-31(46)47)38-29(44)22-42(34(49)50-35(2,3)4)20-24-11-14-41(5)30(45)17-24/h7-9,16,18-19,21,24H,6,10-15,17,20,22H2,1-5H3,(H,36,48)(H,38,44)(H,46,47).
What are the key properties of 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid?
3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid has a molecular weight of 690.80 g/mol, XLogP of 3.39, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[5-(3-ethylphenyl)-3-[[2-[(1-methyl-2-oxopiperidin-4-yl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyridine-2-carbonyl]amino]ethyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 176577941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).