(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid

C29H43N5O8 — CID 67321732

IUPAC(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid
SMILESCOCCOCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1C
InChIInChI=1S/C29H43N5O8/c1-18(2)16-32(22-12-21(20(4)35)14-30-15-22)28(38)27-25(17-42-11-10-41-5)33(23-9-7-6-8-19(23)3)34(31-27)24(29(39)40)13-26(36)37/h6-9,13,18,20-22,30-31,35H,10-12,14-17H2,1-5H3,(H,36,37)(H,39,40)/b24-13+/t20?,21-,22+/m1/s1
InChIKeyCJONNQVTGVCXTD-TYKMBAAGSA-N
MW589.69 g/mol
LogP1.31
Rot. Bonds14

About (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid

(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid (PubChem CID 67321732) has the molecular formula C29H43N5O8 and a molecular weight of 589.69 g/mol. Its IUPAC name is (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid
PubChem CID67321732
Molecular FormulaC29H43N5O8
Molecular Weight589.69 g/mol
Exact Mass589.31
IUPAC Name(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid
SMILESCOCCOCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1C
InChIInChI=1S/C29H43N5O8/c1-18(2)16-32(22-12-21(20(4)35)14-30-15-22)28(38)27-25(17-42-11-10-41-5)33(23-9-7-6-8-19(23)3)34(31-27)24(29(39)40)13-26(36)37/h6-9,13,18,20-22,30-31,35H,10-12,14-17H2,1-5H3,(H,36,37)(H,39,40)/b24-13+/t20?,21-,22+/m1/s1
InChIKeyCJONNQVTGVCXTD-TYKMBAAGSA-N
XLogP1.31
TPSA164.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[5-[[(3S,5R)-5-[cyclopropyl(hydroxy)methyl]piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid
CID 67321572
(E)-2-[5-[[(3S,5R)-5-(2-ethoxy-1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-3-(2-fluorophenyl)-4-(4-methoxybutyl)-1H-triazol-2-yl]but-2-enedioic acid
CID 67320618
N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 58355350
(E)-2-[3-(2-fluorophenyl)-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-4-(phenoxymethyl)-1H-triazol-2-yl]but-2-enedioic acid
CID 67320847
(E)-2-[3-(2-fluorophenyl)-4-methyl-5-[2-methylpropyl-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]carbamoyl]-1H-triazol-2-yl]but-2-enedioic acid
CID 67321364
but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 68665130
6-fluoro-N-[(3S,5S)-5-(1-hydroxyethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide
CID 59356589
butane;4-(4-methoxybutyl)-N-[5-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-N-(2-methylpropyl)-3-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 143914422
(3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid
CID 70872189
(3R,5S)-5-[[1-(4-methoxybutyl)benzimidazole-2-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid;dihydrochloride
CID 67320540
N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 67321195
N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide;dihydrochloride
CID 67321394

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid (CID 67321732) is (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid is COCCOCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)O)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1C.
What is the InChIKey of (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid?
The InChIKey is CJONNQVTGVCXTD-TYKMBAAGSA-N. The full InChI is InChI=1S/C29H43N5O8/c1-18(2)16-32(22-12-21(20(4)35)14-30-15-22)28(38)27-25(17-42-11-10-41-5)33(23-9-7-6-8-19(23)3)34(31-27)24(29(39)40)13-26(36)37/h6-9,13,18,20-22,30-31,35H,10-12,14-17H2,1-5H3,(H,36,37)(H,39,40)/b24-13+/t20?,21-,22+/m1/s1.
What are the key properties of (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid?
(E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid has a molecular weight of 589.69 g/mol, XLogP of 1.31, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]-4-(2-methoxyethoxymethyl)-3-(2-methylphenyl)-1H-triazol-2-yl]but-2-enedioic acid is sourced from PubChem (CID 67321732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).