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

C33H39FN2O5 — CID 164822915

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

(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid (PubChem CID 164822915) has the molecular formula C33H39FN2O5 and a molecular weight of 562.68 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid
• PubChem CID: 164822915
• Molecular Formula: C33H39FN2O5
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid
• SMILES: COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C33H39FN2O5/c1-19(2)36(20(3)4)18-24-14-26(21(5)12-28(24)29-15-31(40-6)35-17-30(29)34)33(39)41-25-9-7-8-23(13-25)27(16-32(37)38)22-10-11-22/h7-9,12-15,17,19-20,22,27H,10-11,16,18H2,1-6H3,(H,37,38)/t27-/m0/s1
• InChIKey: BTTJEHZWXAHWRW-MHZLTWQESA-N
• XLogP: 7.01
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid (CID 164822915) is (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid is COc1cc(-c2cc(C)c(C(=O)Oc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid?

The InChIKey is BTTJEHZWXAHWRW-MHZLTWQESA-N. The full InChI is InChI=1S/C33H39FN2O5/c1-19(2)36(20(3)4)18-24-14-26(21(5)12-28(24)29-15-31(40-6)35-17-30(29)34)33(39)41-25-9-7-8-23(13-25)27(16-32(37)38)22-10-11-22/h7-9,12-15,17,19-20,22,27H,10-11,16,18H2,1-6H3,(H,37,38)/t27-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[5-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid has a molecular weight of 562.68 g/mol, XLogP of 7.01, 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]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 164822915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).