3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C35H47FN4O7 — CID 78132000

IUPAC3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)c3cncc(-c4ccccc4OCCF)c3)C2)CC1
InChIInChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-16-12-24(13-17-39)10-11-31(41)40-15-6-7-25(23-40)33(44)38-29(20-32(42)43)27-19-26(21-37-22-27)28-8-4-5-9-30(28)46-18-14-36/h4-5,8-9,19,21-22,24-25,29H,6-7,10-18,20,23H2,1-3H3,(H,38,44)(H,42,43)
InChIKeyPQFYJKKQYNZBAU-UHFFFAOYSA-N
MW654.78 g/mol
LogP5.39
Rot. Bonds12

About 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 78132000) has the molecular formula C35H47FN4O7 and a molecular weight of 654.78 g/mol. Its IUPAC name is 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID78132000
Molecular FormulaC35H47FN4O7
Molecular Weight654.78 g/mol
Exact Mass654.34
IUPAC Name3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)c3cncc(-c4ccccc4OCCF)c3)C2)CC1
InChIInChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-16-12-24(13-17-39)10-11-31(41)40-15-6-7-25(23-40)33(44)38-29(20-32(42)43)27-19-26(21-37-22-27)28-8-4-5-9-30(28)46-18-14-36/h4-5,8-9,19,21-22,24-25,29H,6-7,10-18,20,23H2,1-3H3,(H,38,44)(H,42,43)
InChIKeyPQFYJKKQYNZBAU-UHFFFAOYSA-N
XLogP5.39
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 78132000) is 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCCC(C(=O)NC(CC(=O)O)c3cncc(-c4ccccc4OCCF)c3)C2)CC1.
What is the InChIKey of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is PQFYJKKQYNZBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-16-12-24(13-17-39)10-11-31(41)40-15-6-7-25(23-40)33(44)38-29(20-32(42)43)27-19-26(21-37-22-27)28-8-4-5-9-30(28)46-18-14-36/h4-5,8-9,19,21-22,24-25,29H,6-7,10-18,20,23H2,1-3H3,(H,38,44)(H,42,43).
What are the key properties of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 654.78 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 78132000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).