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

C34H41FN2O5 — CID 155342032

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(C)c(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C34H41FN2O5/c1-19(2)37(20(3)4)18-25-15-27(21(5)13-28(25)29-16-31(41-7)36-17-30(29)35)34(40)42-26-10-8-9-24(14-26)32(23-11-12-23)22(6)33(38)39/h8-10,13-17,19-20,22-23,32H,11-12,18H2,1-7H3,(H,38,39)/t22-,32?/m0/s1
InChIKeyCUQLRNXJKKWQGI-LCUARMQBSA-N
MW576.71 g/mol
LogP7.26
Rot. Bonds12

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

(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 155342032) has the molecular formula C34H41FN2O5 and a molecular weight of 576.71 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid
PubChem CID155342032
Molecular FormulaC34H41FN2O5
Molecular Weight576.71 g/mol
Exact Mass576.30
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cc(C)c(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C34H41FN2O5/c1-19(2)37(20(3)4)18-25-15-27(21(5)13-28(25)29-16-31(41-7)36-17-30(29)35)34(40)42-26-10-8-9-24(14-26)32(23-11-12-23)22(6)33(38)39/h8-10,13-17,19-20,22-23,32H,11-12,18H2,1-7H3,(H,38,39)/t22-,32?/m0/s1
InChIKeyCUQLRNXJKKWQGI-LCUARMQBSA-N
XLogP7.26
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 57.26
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-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid (CID 155342032) is (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2cc(C)c(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid?
The InChIKey is CUQLRNXJKKWQGI-LCUARMQBSA-N. The full InChI is InChI=1S/C34H41FN2O5/c1-19(2)37(20(3)4)18-25-15-27(21(5)13-28(25)29-16-31(41-7)36-17-30(29)35)34(40)42-26-10-8-9-24(14-26)32(23-11-12-23)22(6)33(38)39/h8-10,13-17,19-20,22-23,32H,11-12,18H2,1-7H3,(H,38,39)/t22-,32?/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 576.71 g/mol, XLogP of 7.26, 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]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155342032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).