(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine

C65H54BrClF6N6O7 — CID 157350873

About (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine

(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine (PubChem CID 157350873) has the molecular formula C65H54BrClF6N6O7 and a molecular weight of 1260.53 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine
• PubChem CID: 157350873
• Molecular Formula: C65H54BrClF6N6O7
• Molecular Weight: 1260.53 g/mol
• Exact Mass: 1258.28
• IUPAC Name: (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine
• SMILES: COC(=O)c1c(F)cc(Br)cc1F.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(F)c(C(=O)O)c(F)c1)c1ccccc1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)c4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
• InChI: InChI=1S/C34H25ClF2N4O3.C15H13F2NO2.C8H5BrF2O2.C8H11N/c1-19(20-7-4-3-5-8-20)40-23-17-28(36)31(29(37)18-23)33(42)41-30(34(43)44)15-21-10-12-26(32-24(21)9-6-14-39-32)25-13-11-22(38-2)16-27(25)35;1-9(10-5-3-2-4-6-10)18-11-7-12(16)14(15(19)20)13(17)8-11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-7(9)8-5-3-2-4-6-8/h3-14,16-19,30,40H,15H2,1H3,(H,41,42)(H,43,44);2-9,18H,1H3,(H,19,20);2-3H,1H3;2-7H,9H2,1H3/t19-,30-;9-;;7-/m00.0/s1
• InChIKey: BHNCCPFSHYSNCP-VSILSZJGSA-N
• XLogP: 16.04
• TPSA: 197.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.53
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine?

The IUPAC name of (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine (CID 157350873) is (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine.

What is the SMILES notation for (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine?

The canonical SMILES for (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine is COC(=O)c1c(F)cc(Br)cc1F.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(F)c(C(=O)O)c(F)c1)c1ccccc1.[C-]#[N+]c1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N[C@@H](C)c4ccccc4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.

What is the InChIKey of (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine?

The InChIKey is BHNCCPFSHYSNCP-VSILSZJGSA-N. The full InChI is InChI=1S/C34H25ClF2N4O3.C15H13F2NO2.C8H5BrF2O2.C8H11N/c1-19(20-7-4-3-5-8-20)40-23-17-28(36)31(29(37)18-23)33(42)41-30(34(43)44)15-21-10-12-26(32-24(21)9-6-14-39-32)25-13-11-22(38-2)16-27(25)35;1-9(10-5-3-2-4-6-10)18-11-7-12(16)14(15(19)20)13(17)8-11;1-13-8(12)7-5(10)2-4(9)3-6(7)11;1-7(9)8-5-3-2-4-6-8/h3-14,16-19,30,40H,15H2,1H3,(H,41,42)(H,43,44);2-9,18H,1H3,(H,19,20);2-3H,1H3;2-7H,9H2,1H3/t19-,30-;9-;;7-/m00.0/s1.

What are the key properties of (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine?

(2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine has a molecular weight of 1260.53 g/mol, XLogP of 16.04, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid;2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoic acid;methyl 4-bromo-2,6-difluorobenzoate;(1S)-1-phenylethanamine is sourced from PubChem (CID 157350873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).