methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate

C34H23ClF2N4O4 — CID 153494012

About methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate

methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate (PubChem CID 153494012) has the molecular formula C34H23ClF2N4O4 and a molecular weight of 625.03 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate
• PubChem CID: 153494012
• Molecular Formula: C34H23ClF2N4O4
• Molecular Weight: 625.03 g/mol
• Exact Mass: 624.14
• IUPAC Name: methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate
• SMILES: [C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)Nc4ccccc4)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C34H23ClF2N4O4/c1-38-22-11-13-24(26(35)18-22)25-12-10-19(23-9-6-14-39-31(23)25)17-29(34(44)45-2)41-33(43)30-27(36)15-20(16-28(30)37)32(42)40-21-7-4-3-5-8-21/h3-16,18,29H,17H2,2H3,(H,40,42)(H,41,43)/t29-/m0/s1
• InChIKey: XTOYOXZLDRYCSG-LJAQVGFWSA-N
• XLogP: 7.15
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.03
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate (CID 153494012) is methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate is [C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(C(=O)Nc4ccccc4)cc3F)C(=O)OC)c3cccnc23)c(Cl)c1.

What is the InChIKey of methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate?

The InChIKey is XTOYOXZLDRYCSG-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H23ClF2N4O4/c1-38-22-11-13-24(26(35)18-22)25-12-10-19(23-9-6-14-39-31(23)25)17-29(34(44)45-2)41-33(43)30-27(36)15-20(16-28(30)37)32(42)40-21-7-4-3-5-8-21/h3-16,18,29H,17H2,2H3,(H,40,42)(H,41,43)/t29-/m0/s1.

What are the key properties of methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate?

methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate has a molecular weight of 625.03 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 153494012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).