(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid

C34H27Cl2F2N3O4 — CID 159264927

About (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid

(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 159264927) has the molecular formula C34H27Cl2F2N3O4 and a molecular weight of 650.51 g/mol. Its IUPAC name is (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 159264927
• Molecular Formula: C34H27Cl2F2N3O4
• Molecular Weight: 650.51 g/mol
• Exact Mass: 649.13
• IUPAC Name: (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
• SMILES: [C-]#[N+]c1cc(Cl)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)c4ccccc4)cc3F)C(=O)O)c3c2OCCC3)c(Cl)c1
• InChI: InChI=1S/C34H27Cl2F2N3O4/c1-18(19-7-4-3-5-8-19)40-22-16-27(37)31(28(38)17-22)33(42)41-29(34(43)44)13-20-10-11-24(32-23(20)9-6-12-45-32)30-25(35)14-21(39-2)15-26(30)36/h3-5,7-8,10-11,14-18,29,40H,6,9,12-13H2,1H3,(H,41,42)(H,43,44)/t18-,29-/m0/s1
• InChIKey: GJHWYERELWCHNF-YRVHBCJASA-N
• XLogP: 8.41
• TPSA: 92.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid (CID 159264927) is (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid is [C-]#[N+]c1cc(Cl)c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)c4ccccc4)cc3F)C(=O)O)c3c2OCCC3)c(Cl)c1.

What is the InChIKey of (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is GJHWYERELWCHNF-YRVHBCJASA-N. The full InChI is InChI=1S/C34H27Cl2F2N3O4/c1-18(19-7-4-3-5-8-19)40-22-16-27(37)31(28(38)17-22)33(42)41-29(34(43)44)13-20-10-11-24(32-23(20)9-6-12-45-32)30-25(35)14-21(39-2)15-26(30)36/h3-5,7-8,10-11,14-18,29,40H,6,9,12-13H2,1H3,(H,41,42)(H,43,44)/t18-,29-/m0/s1.

What are the key properties of (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 650.51 g/mol, XLogP of 8.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 159264927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).