(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid

C40H46FN3O7 — CID 54358428

IUPAC(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C[C@H](NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C40H46FN3O7/c1-40(2,3)51-39(48)42-22-10-24-49-33-20-14-28(15-21-33)25-35(38(46)47)43-36(45)13-8-5-9-23-50-37-27-31(29-11-6-4-7-12-29)26-34(44-37)30-16-18-32(41)19-17-30/h4,6-7,11-12,14-21,26-27,35H,5,8-10,13,22-25H2,1-3H3,(H,42,48)(H,43,45)(H,46,47)/t35-/m0/s1
InChIKeyUKTLHMRRDULWIQ-DHUJRADRSA-N
MW699.82 g/mol
LogP7.60
Rot. Bonds18

About (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid

(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid (PubChem CID 54358428) has the molecular formula C40H46FN3O7 and a molecular weight of 699.82 g/mol. Its IUPAC name is (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
PubChem CID54358428
Molecular FormulaC40H46FN3O7
Molecular Weight699.82 g/mol
Exact Mass699.33
IUPAC Name(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(C[C@H](NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1
InChIInChI=1S/C40H46FN3O7/c1-40(2,3)51-39(48)42-22-10-24-49-33-20-14-28(15-21-33)25-35(38(46)47)43-36(45)13-8-5-9-23-50-37-27-31(29-11-6-4-7-12-29)26-34(44-37)30-16-18-32(41)19-17-30/h4,6-7,11-12,14-21,26-27,35H,5,8-10,13,22-25H2,1-3H3,(H,42,48)(H,43,45)(H,46,47)/t35-/m0/s1
InChIKeyUKTLHMRRDULWIQ-DHUJRADRSA-N
XLogP7.60
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid (CID 54358428) is (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NCCCOc1ccc(C[C@H](NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?
The InChIKey is UKTLHMRRDULWIQ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H46FN3O7/c1-40(2,3)51-39(48)42-22-10-24-49-33-20-14-28(15-21-33)25-35(38(46)47)43-36(45)13-8-5-9-23-50-37-27-31(29-11-6-4-7-12-29)26-34(44-37)30-16-18-32(41)19-17-30/h4,6-7,11-12,14-21,26-27,35H,5,8-10,13,22-25H2,1-3H3,(H,42,48)(H,43,45)(H,46,47)/t35-/m0/s1.
What are the key properties of (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid?
(2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid has a molecular weight of 699.82 g/mol, XLogP of 7.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[6-(4-fluorophenyl)-4-phenyl-2-pyridinyl]oxy]hexanoylamino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 54358428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).