(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C30H39FN4O5 — CID 71609422

IUPAC(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C30H39FN4O5/c31-10-14-40-26-5-1-3-22(16-26)24-15-25(19-33-18-24)27(17-29(37)38)34-30(39)23-4-2-13-35(20-23)28(36)7-6-21-8-11-32-12-9-21/h1,3,5,15-16,18-19,21,23,27,32H,2,4,6-14,17,20H2,(H,34,39)(H,37,38)/t23-,27+/m1/s1
InChIKeyQVMQHOLQYLDBQM-KCWPFWIISA-N
MW554.66 g/mol
LogP3.75
Rot. Bonds12

About (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 71609422) has the molecular formula C30H39FN4O5 and a molecular weight of 554.66 g/mol. Its IUPAC name is (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID71609422
Molecular FormulaC30H39FN4O5
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC Name(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc(OCCF)c2)c1
InChIInChI=1S/C30H39FN4O5/c31-10-14-40-26-5-1-3-22(16-26)24-15-25(19-33-18-24)27(17-29(37)38)34-30(39)23-4-2-13-35(20-23)28(36)7-6-21-8-11-32-12-9-21/h1,3,5,15-16,18-19,21,23,27,32H,2,4,6-14,17,20H2,(H,34,39)(H,37,38)/t23-,27+/m1/s1
InChIKeyQVMQHOLQYLDBQM-KCWPFWIISA-N
XLogP3.75
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 71609422) is (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-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-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc(OCCF)c2)c1.
What is the InChIKey of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QVMQHOLQYLDBQM-KCWPFWIISA-N. The full InChI is InChI=1S/C30H39FN4O5/c31-10-14-40-26-5-1-3-22(16-26)24-15-25(19-33-18-24)27(17-29(37)38)34-30(39)23-4-2-13-35(20-23)28(36)7-6-21-8-11-32-12-9-21/h1,3,5,15-16,18-19,21,23,27,32H,2,4,6-14,17,20H2,(H,34,39)(H,37,38)/t23-,27+/m1/s1.
What are the key properties of (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
(3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 554.66 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-(2-fluoroethoxy)phenyl]-3-pyridinyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71609422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).