(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

C31H44FN5O7 — CID 67321572

IUPAC(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
SMILESCOCCCCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1F
InChIInChI=1S/C31H44FN5O7/c1-19(2)18-35(22-14-21(16-33-17-22)29(40)20-11-12-20)30(41)28-25(10-6-7-13-44-3)36(24-9-5-4-8-23(24)32)37(34-28)26(31(42)43)15-27(38)39/h4-5,8-9,15,19-22,29,33-34,40H,6-7,10-14,16-18H2,1-3H3,(H,38,39)(H,42,43)/b26-15+/t21-,22+,29?/m1/s1
InChIKeyVLMAGOFPWVSYLL-CMBIRXLDSA-N
MW617.72 g/mol
LogP2.68
Rot. Bonds15

About (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

(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 (PubChem CID 67321572) has the molecular formula C31H44FN5O7 and a molecular weight of 617.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67321572
Molecular FormulaC31H44FN5O7
Molecular Weight617.72 g/mol
Exact Mass617.32
IUPAC Name(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
SMILESCOCCCCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1F
InChIInChI=1S/C31H44FN5O7/c1-19(2)18-35(22-14-21(16-33-17-22)29(40)20-11-12-20)30(41)28-25(10-6-7-13-44-3)36(24-9-5-4-8-23(24)32)37(34-28)26(31(42)43)15-27(38)39/h4-5,8-9,15,19-22,29,33-34,40H,6-7,10-14,16-18H2,1-3H3,(H,38,39)(H,42,43)/b26-15+/t21-,22+,29?/m1/s1
InChIKeyVLMAGOFPWVSYLL-CMBIRXLDSA-N
XLogP2.68
TPSA154.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-(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
(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
(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
(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 70872169
(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
CID 70872313
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-[[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazol-4-yl]-hydroxymethyl]-(2-methylpropyl)amino]piperidin-3-yl]-morpholin-4-ylmethanone
CID 134570216
N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 67321195
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
CID 163962055
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
CID 58355664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCCCC1=C(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(O)C3CC3)C2)NN(/C(=C/C(=O)O)C(=O)O)N1c1ccccc1F.
What is the InChIKey of (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?
The InChIKey is VLMAGOFPWVSYLL-CMBIRXLDSA-N. The full InChI is InChI=1S/C31H44FN5O7/c1-19(2)18-35(22-14-21(16-33-17-22)29(40)20-11-12-20)30(41)28-25(10-6-7-13-44-3)36(24-9-5-4-8-23(24)32)37(34-28)26(31(42)43)15-27(38)39/h4-5,8-9,15,19-22,29,33-34,40H,6-7,10-14,16-18H2,1-3H3,(H,38,39)(H,42,43)/b26-15+/t21-,22+,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 617.72 g/mol, XLogP of 2.68, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67321572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).