4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

C37H51FN4O7 — CID 89407765

IUPAC4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cccnc1CCc1cccc(OCCF)c1
InChIInChI=1S/C37H51FN4O7/c1-37(2,3)49-34(44)24-32(30-10-5-18-39-31(30)13-11-27-7-4-9-29(23-27)48-22-17-38)40-35(45)28-8-6-19-42(25-28)33(43)14-12-26-15-20-41(21-16-26)36(46)47/h4-5,7,9-10,18,23,26,28,32H,6,8,11-17,19-22,24-25H2,1-3H3,(H,40,45)(H,46,47)/t28-,32+/m1/s1
InChIKeyOIKCBBTYEDNLNV-NSJVFKKDSA-N
MW682.83 g/mol
LogP5.51
Rot. Bonds14

About 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid

4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (PubChem CID 89407765) has the molecular formula C37H51FN4O7 and a molecular weight of 682.83 g/mol. Its IUPAC name is 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
PubChem CID89407765
Molecular FormulaC37H51FN4O7
Molecular Weight682.83 g/mol
Exact Mass682.37
IUPAC Name4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cccnc1CCc1cccc(OCCF)c1
InChIInChI=1S/C37H51FN4O7/c1-37(2,3)49-34(44)24-32(30-10-5-18-39-31(30)13-11-27-7-4-9-29(23-27)48-22-17-38)40-35(45)28-8-6-19-42(25-28)33(43)14-12-26-15-20-41(21-16-26)36(46)47/h4-5,7,9-10,18,23,26,28,32H,6,8,11-17,19-22,24-25H2,1-3H3,(H,40,45)(H,46,47)/t28-,32+/m1/s1
InChIKeyOIKCBBTYEDNLNV-NSJVFKKDSA-N
XLogP5.51
TPSA138.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[3-(2-(18F)fluoroethoxy)phenyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 71609471
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 89407756
3-[5-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529366
tert-butyl 4-[3-[3-[[1-[5-[2-[3-(2-fluoroethoxy)phenyl]ethynyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 78132028
3-[3-(2-fluoroethoxy)phenyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132070
4-[3-[(3R)-3-[[(1S)-1-[5-[2-(4-methylphenyl)sulfonyloxyethoxy]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid
CID 89407763
tert-butyl 3-(5-phenylmethoxy-3-pyridinyl)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoate
CID 174826938
3-[5-[(E)-2-[3-(2-fluoroethoxy)phenyl]ethenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529363
[4-[3-[(3R)-3-[[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-(5-phenylmethoxy-3-pyridinyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174826934
3-[5-(2-fluoroethoxy)-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 144529389
tert-butyl 4-[3-[(3R)-3-[[(1S)-1-[5-(2-iodoethoxy)-3-pyridinyl]-3-methoxy-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 130369324
3-[5-[4-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 78132033

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid (CID 89407765) is 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)O)CC2)C1)c1cccnc1CCc1cccc(OCCF)c1.
What is the InChIKey of 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?
The InChIKey is OIKCBBTYEDNLNV-NSJVFKKDSA-N. The full InChI is InChI=1S/C37H51FN4O7/c1-37(2,3)49-34(44)24-32(30-10-5-18-39-31(30)13-11-27-7-4-9-29(23-27)48-22-17-38)40-35(45)28-8-6-19-42(25-28)33(43)14-12-26-15-20-41(21-16-26)36(46)47/h4-5,7,9-10,18,23,26,28,32H,6,8,11-17,19-22,24-25H2,1-3H3,(H,40,45)(H,46,47)/t28-,32+/m1/s1.
What are the key properties of 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid?
4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid has a molecular weight of 682.83 g/mol, XLogP of 5.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-[[(1S)-1-[2-[2-[3-(2-fluoroethoxy)phenyl]ethyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 89407765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).