(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid

C32H37FN2O5 — CID 155342100

IUPAC(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
SMILESCOc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1
InChIInChI=1S/C32H37FN2O5/c1-19(2)35(20(3)4)18-24-14-28(29(33)16-26(24)23-11-12-34-30(15-23)39-5)32(38)40-25-8-6-7-22(13-25)27(17-31(36)37)21-9-10-21/h6-8,11-16,19-21,27H,9-10,17-18H2,1-5H3,(H,36,37)/t27-/m0/s1
InChIKeyOMLSUSAXPCMZHE-MHZLTWQESA-N
MW548.66 g/mol
LogP6.70
Rot. Bonds12

About (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid (PubChem CID 155342100) has the molecular formula C32H37FN2O5 and a molecular weight of 548.66 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
PubChem CID155342100
Molecular FormulaC32H37FN2O5
Molecular Weight548.66 g/mol
Exact Mass548.27
IUPAC Name(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid
SMILESCOc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1
InChIInChI=1S/C32H37FN2O5/c1-19(2)35(20(3)4)18-24-14-28(29(33)16-26(24)23-11-12-34-30(15-23)39-5)32(38)40-25-8-6-7-22(13-25)27(17-31(36)37)21-9-10-21/h6-8,11-16,19-21,27H,9-10,17-18H2,1-5H3,(H,36,37)/t27-/m0/s1
InChIKeyOMLSUSAXPCMZHE-MHZLTWQESA-N
XLogP6.70
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 56.70
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 (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid (CID 155342100) is (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid is COc1cc(-c2cc(F)c(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)ccn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
The InChIKey is OMLSUSAXPCMZHE-MHZLTWQESA-N. The full InChI is InChI=1S/C32H37FN2O5/c1-19(2)35(20(3)4)18-24-14-28(29(33)16-26(24)23-11-12-34-30(15-23)39-5)32(38)40-25-8-6-7-22(13-25)27(17-31(36)37)21-9-10-21/h6-8,11-16,19-21,27H,9-10,17-18H2,1-5H3,(H,36,37)/t27-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid has a molecular weight of 548.66 g/mol, XLogP of 6.70, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-2-fluoro-4-(2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 155342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).