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

C33H38F2N2O5 — CID 155342030

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C33H38F2N2O5/c1-18(2)37(19(3)4)17-23-14-22(12-13-24(23)26-15-29(41-6)36-16-27(26)34)33(40)42-28-9-7-8-25(31(28)35)30(21-10-11-21)20(5)32(38)39/h7-9,12-16,18-21,30H,10-11,17H2,1-6H3,(H,38,39)/t20-,30?/m0/s1
InChIKeyLQFNSGJLBWNBEB-JGZNSJETSA-N
MW580.67 g/mol
LogP7.09
Rot. Bonds12

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

(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid (PubChem CID 155342030) has the molecular formula C33H38F2N2O5 and a molecular weight of 580.67 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid
PubChem CID155342030
Molecular FormulaC33H38F2N2O5
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C33H38F2N2O5/c1-18(2)37(19(3)4)17-23-14-22(12-13-24(23)26-15-29(41-6)36-16-27(26)34)33(40)42-28-9-7-8-25(31(28)35)30(21-10-11-21)20(5)32(38)39/h7-9,12-16,18-21,30H,10-11,17H2,1-6H3,(H,38,39)/t20-,30?/m0/s1
InChIKeyLQFNSGJLBWNBEB-JGZNSJETSA-N
XLogP7.09
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid (CID 155342030) is (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3F)cc2CN(C(C)C)C(C)C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is LQFNSGJLBWNBEB-JGZNSJETSA-N. The full InChI is InChI=1S/C33H38F2N2O5/c1-18(2)37(19(3)4)17-23-14-22(12-13-24(23)26-15-29(41-6)36-16-27(26)34)33(40)42-28-9-7-8-25(31(28)35)30(21-10-11-21)20(5)32(38)39/h7-9,12-16,18-21,30H,10-11,17H2,1-6H3,(H,38,39)/t20-,30?/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 580.67 g/mol, XLogP of 7.09, 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-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxy-2-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).