(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid

C41H35F3N4O6S — CID 163465229

About (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid (PubChem CID 163465229) has the molecular formula C41H35F3N4O6S and a molecular weight of 768.81 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
• PubChem CID: 163465229
• Molecular Formula: C41H35F3N4O6S
• Molecular Weight: 768.81 g/mol
• Exact Mass: 768.22
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NSc4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)c3ncccc23)c(OC)c1
• InChI: InChI=1S/C41H35F3N4O6S/c1-4-54-22-23-16-34(52-2)37(35(17-23)53-3)29-12-9-26(39-30(29)6-5-14-46-39)18-33(41(50)51)47-40(49)38-31(42)20-27(21-32(38)43)48-55-28-10-7-24(8-11-28)25-13-15-45-36(44)19-25/h5-17,19-21,33,48H,4,18,22H2,1-3H3,(H,47,49)(H,50,51)/t33-/m0/s1
• InChIKey: BSADQMCJQHRGPZ-XIFFEERXSA-N
• XLogP: 8.48
• TPSA: 131.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.81
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid (CID 163465229) is (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NSc4ccc(-c5ccnc(F)c5)cc4)cc3F)C(=O)O)c3ncccc23)c(OC)c1.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?

The InChIKey is BSADQMCJQHRGPZ-XIFFEERXSA-N. The full InChI is InChI=1S/C41H35F3N4O6S/c1-4-54-22-23-16-34(52-2)37(35(17-23)53-3)29-12-9-26(39-30(29)6-5-14-46-39)18-33(41(50)51)47-40(49)38-31(42)20-27(21-32(38)43)48-55-28-10-7-24(8-11-28)25-13-15-45-36(44)19-25/h5-17,19-21,33,48H,4,18,22H2,1-3H3,(H,47,49)(H,50,51)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid?

(2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid has a molecular weight of 768.81 g/mol, XLogP of 8.48, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-[[4-(2-fluoro-4-pyridinyl)phenyl]sulfanylamino]benzoyl]amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid is sourced from PubChem (CID 163465229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).