(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C30H36FN5O5 — CID 71268076

IUPAC(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F
InChIInChI=1S/C30H36FN5O5/c31-26-5-3-21(12-23(26)15-32)19-41-25-13-24(16-34-17-25)27(14-29(38)39)35-30(40)22-2-1-11-36(18-22)28(37)6-4-20-7-9-33-10-8-20/h3,5,12-13,16-17,20,22,27,33H,1-2,4,6-11,14,18-19H2,(H,35,40)(H,38,39)/t22-,27+/m1/s1
InChIKeyALPHCBAGUUJBBU-AMGIVPHBSA-N
MW565.65 g/mol
LogP3.32
Rot. Bonds11

About (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71268076) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID71268076
Molecular FormulaC30H36FN5O5
Molecular Weight565.65 g/mol
Exact Mass565.27
IUPAC Name(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESN#Cc1cc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F
InChIInChI=1S/C30H36FN5O5/c31-26-5-3-21(12-23(26)15-32)19-41-25-13-24(16-34-17-25)27(14-29(38)39)35-30(40)22-2-1-11-36(18-22)28(37)6-4-20-7-9-33-10-8-20/h3,5,12-13,16-17,20,22,27,33H,1-2,4,6-11,14,18-19H2,(H,35,40)(H,38,39)/t22-,27+/m1/s1
InChIKeyALPHCBAGUUJBBU-AMGIVPHBSA-N
XLogP3.32
TPSA144.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71268076) is (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is N#Cc1cc(COc2cncc([C@H](CC(=O)O)NC(=O)[C@@H]3CCCN(C(=O)CCC4CCNCC4)C3)c2)ccc1F.
What is the InChIKey of (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is ALPHCBAGUUJBBU-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H36FN5O5/c31-26-5-3-21(12-23(26)15-32)19-41-25-13-24(16-34-17-25)27(14-29(38)39)35-30(40)22-2-1-11-36(18-22)28(37)6-4-20-7-9-33-10-8-20/h3,5,12-13,16-17,20,22,27,33H,1-2,4,6-11,14,18-19H2,(H,35,40)(H,38,39)/t22-,27+/m1/s1.
What are the key properties of (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 565.65 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[(3-cyano-4-fluorophenyl)methoxy]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71268076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).