3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C34H42N4O5 — CID 134388847

IUPAC3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCCC(C)(C)N(C(=O)c1ccc(O)cc1N1CCC(COc2cc(C(CC(=O)O)C3CC3)ccn2)CC1)c1ccccn1
InChIInChI=1S/C34H42N4O5/c1-4-34(2,3)38(30-7-5-6-15-35-30)33(42)27-11-10-26(39)20-29(27)37-17-13-23(14-18-37)22-43-31-19-25(12-16-36-31)28(21-32(40)41)24-8-9-24/h5-7,10-12,15-16,19-20,23-24,28,39H,4,8-9,13-14,17-18,21-22H2,1-3H3,(H,40,41)
InChIKeyDEAJHZBJVIVTAQ-UHFFFAOYSA-N
MW586.73 g/mol
LogP6.28
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 134388847) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID134388847
Molecular FormulaC34H42N4O5
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Name3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCCC(C)(C)N(C(=O)c1ccc(O)cc1N1CCC(COc2cc(C(CC(=O)O)C3CC3)ccn2)CC1)c1ccccn1
InChIInChI=1S/C34H42N4O5/c1-4-34(2,3)38(30-7-5-6-15-35-30)33(42)27-11-10-26(39)20-29(27)37-17-13-23(14-18-37)22-43-31-19-25(12-16-36-31)28(21-32(40)41)24-8-9-24/h5-7,10-12,15-16,19-20,23-24,28,39H,4,8-9,13-14,17-18,21-22H2,1-3H3,(H,40,41)
InChIKeyDEAJHZBJVIVTAQ-UHFFFAOYSA-N
XLogP6.28
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 134388847) is 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is CCC(C)(C)N(C(=O)c1ccc(O)cc1N1CCC(COc2cc(C(CC(=O)O)C3CC3)ccn2)CC1)c1ccccn1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is DEAJHZBJVIVTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-4-34(2,3)38(30-7-5-6-15-35-30)33(42)27-11-10-26(39)20-29(27)37-17-13-23(14-18-37)22-43-31-19-25(12-16-36-31)28(21-32(40)41)24-8-9-24/h5-7,10-12,15-16,19-20,23-24,28,39H,4,8-9,13-14,17-18,21-22H2,1-3H3,(H,40,41).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 586.73 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[2-methylbutan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 134388847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).