(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid

C33H39FN2O5 — CID 155341957

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)ccn1
InChIInChI=1S/C33H39FN2O5/c1-19(2)36(20(3)4)18-26-15-29(28(34)17-27(26)23-12-13-35-30(16-23)40-6)41-33(39)25-9-7-8-24(14-25)31(22-10-11-22)21(5)32(37)38/h7-9,12-17,19-22,31H,10-11,18H2,1-6H3,(H,37,38)/t21-,31?/m0/s1
InChIKeyLWKTXCVNJFTHAN-FEAGIOCNSA-N
MW562.68 g/mol
LogP6.95
Rot. Bonds12

About (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid (PubChem CID 155341957) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid
PubChem CID155341957
Molecular FormulaC33H39FN2O5
Molecular Weight562.68 g/mol
Exact Mass562.28
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)ccn1
InChIInChI=1S/C33H39FN2O5/c1-19(2)36(20(3)4)18-26-15-29(28(34)17-27(26)23-12-13-35-30(16-23)40-6)41-33(39)25-9-7-8-24(14-25)31(22-10-11-22)21(5)32(37)38/h7-9,12-17,19-22,31H,10-11,18H2,1-6H3,(H,37,38)/t21-,31?/m0/s1
InChIKeyLWKTXCVNJFTHAN-FEAGIOCNSA-N
XLogP6.95
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid (CID 155341957) is (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid is COc1cc(-c2cc(F)c(OC(=O)c3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)ccn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid?
The InChIKey is LWKTXCVNJFTHAN-FEAGIOCNSA-N. The full InChI is InChI=1S/C33H39FN2O5/c1-19(2)36(20(3)4)18-26-15-29(28(34)17-27(26)23-12-13-35-30(16-23)40-6)41-33(39)25-9-7-8-24(14-25)31(22-10-11-22)21(5)32(37)38/h7-9,12-17,19-22,31H,10-11,18H2,1-6H3,(H,37,38)/t21-,31?/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid has a molecular weight of 562.68 g/mol, XLogP of 6.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)phenoxy]carbonylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155341957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).