(3R)-3-[5-[3-(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 89407533

IUPAC(3R)-3-[5-[3-(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)N[C@H](CC(=O)O)c3cncc(-c4cccc(OCCF)c4)c3)C2)CC1
InChIInChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-15-11-24(12-16-39)9-10-31(41)40-14-5-7-26(23-40)33(44)38-30(20-32(42)43)28-18-27(21-37-22-28)25-6-4-8-29(19-25)46-17-13-36/h4,6,8,18-19,21-22,24,26,30H,5,7,9-17,20,23H2,1-3H3,(H,38,44)(H,42,43)/t26?,30-/m1/s1
InChIKeyAPIZLHQTJJCULP-NPRFROTHSA-N
MW654.78 g/mol
LogP5.39
Rot. Bonds12

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

(3R)-3-[5-[3-(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 89407533) has the molecular formula C35H47FN4O7 and a molecular weight of 654.78 g/mol. Its IUPAC name is (3R)-3-[5-[3-(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 Name(3R)-3-[5-[3-(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 CID89407533
Molecular FormulaC35H47FN4O7
Molecular Weight654.78 g/mol
Exact Mass654.34
IUPAC Name(3R)-3-[5-[3-(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)N[C@H](CC(=O)O)c3cncc(-c4cccc(OCCF)c4)c3)C2)CC1
InChIInChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-15-11-24(12-16-39)9-10-31(41)40-14-5-7-26(23-40)33(44)38-30(20-32(42)43)28-18-27(21-37-22-28)25-6-4-8-29(19-25)46-17-13-36/h4,6,8,18-19,21-22,24,26,30H,5,7,9-17,20,23H2,1-3H3,(H,38,44)(H,42,43)/t26?,30-/m1/s1
InChIKeyAPIZLHQTJJCULP-NPRFROTHSA-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 (3R)-3-[5-[3-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[3-(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 (3R)-3-[5-[3-(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 89407533) is (3R)-3-[5-[3-(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 (3R)-3-[5-[3-(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 (3R)-3-[5-[3-(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)N[C@H](CC(=O)O)c3cncc(-c4cccc(OCCF)c4)c3)C2)CC1.
What is the InChIKey of (3R)-3-[5-[3-(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 APIZLHQTJJCULP-NPRFROTHSA-N. The full InChI is InChI=1S/C35H47FN4O7/c1-35(2,3)47-34(45)39-15-11-24(12-16-39)9-10-31(41)40-14-5-7-26(23-40)33(44)38-30(20-32(42)43)28-18-27(21-37-22-28)25-6-4-8-29(19-25)46-17-13-36/h4,6,8,18-19,21-22,24,26,30H,5,7,9-17,20,23H2,1-3H3,(H,38,44)(H,42,43)/t26?,30-/m1/s1.
What are the key properties of (3R)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
(3R)-3-[5-[3-(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 (3R)-3-[5-[3-(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 89407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).