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

C35H47FN4O7 — CID 71609353

IUPAC3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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)N2CCC[C@@H](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)/t25-,29?/m1/s1
InChIKeyPQFYJKKQYNZBAU-MIJJZIGMSA-N
MW654.78 g/mol
LogP5.39
Rot. Bonds12

About 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71609353) 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-[[(3R)-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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID71609353
Molecular FormulaC35H47FN4O7
Molecular Weight654.78 g/mol
Exact Mass654.34
IUPAC Name3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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)N2CCC[C@@H](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)/t25-,29?/m1/s1
InChIKeyPQFYJKKQYNZBAU-MIJJZIGMSA-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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

CID 10577940
CID 10577940
CID 10602103
CID 10602103
CID 10744841
CID 10744841
CID 11800172
CID 11800172
CID 56676730
CID 56676730
CID 71259026
CID 71259026
CID 71268076
CID 71268076
CID 71609419
CID 71609419
CID 71609421
CID 71609421
CID 71609422
CID 71609422
CID 71609444
CID 71609444
CID 71609445
CID 71609445

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 71609353) is 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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-[[(3R)-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-[[(3R)-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)N2CCC[C@@H](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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is PQFYJKKQYNZBAU-MIJJZIGMSA-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)/t25-,29?/m1/s1.
What are the key properties of 3-[5-[2-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-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-[[(3R)-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-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71609353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).