2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid

C62H66F2N8O6 — CID 165045992

About 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid

2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid (PubChem CID 165045992) has the molecular formula C62H66F2N8O6 and a molecular weight of 1057.26 g/mol. Its IUPAC name is 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid
• PubChem CID: 165045992
• Molecular Formula: C62H66F2N8O6
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1056.51
• IUPAC Name: 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid
• SMILES: [H]/N=C(\CF)CCCC[C@H](NC(=O)c1cc(-c2ccccc2)ccc1C(=O)O)c1nc2ccccc2n1C(C)C.[H]/N=C(\CF)CCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1C(=O)O)c1nc2ccccc2n1C(C)C
• InChI: InChI=1S/2C31H33FN4O3/c1-20(2)36-28-15-9-8-13-26(28)34-29(36)27(14-7-6-12-23(33)19-32)35-30(37)25-18-22(16-17-24(25)31(38)39)21-10-4-3-5-11-21;1-20(2)36-28-15-9-8-13-26(28)34-29(36)27(14-7-6-12-23(33)19-32)35-30(37)24-17-16-22(18-25(24)31(38)39)21-10-4-3-5-11-21/h2*3-5,8-11,13,15-18,20,27,33H,6-7,12,14,19H2,1-2H3,(H,35,37)(H,38,39)/b2*33-23-/t2*27-/m00/s1
• InChIKey: OXCVHBSLZRVHET-AXYSMGEYSA-N
• XLogP: 14.01
• TPSA: 216.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid?

The IUPAC name of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid (CID 165045992) is 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid.

What is the SMILES notation for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid?

The canonical SMILES for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid is [H]/N=C(\CF)CCCC[C@H](NC(=O)c1cc(-c2ccccc2)ccc1C(=O)O)c1nc2ccccc2n1C(C)C.[H]/N=C(\CF)CCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1C(=O)O)c1nc2ccccc2n1C(C)C.

What is the InChIKey of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid?

The InChIKey is OXCVHBSLZRVHET-AXYSMGEYSA-N. The full InChI is InChI=1S/2C31H33FN4O3/c1-20(2)36-28-15-9-8-13-26(28)34-29(36)27(14-7-6-12-23(33)19-32)35-30(37)25-18-22(16-17-24(25)31(38)39)21-10-4-3-5-11-21;1-20(2)36-28-15-9-8-13-26(28)34-29(36)27(14-7-6-12-23(33)19-32)35-30(37)24-17-16-22(18-25(24)31(38)39)21-10-4-3-5-11-21/h2*3-5,8-11,13,15-18,20,27,33H,6-7,12,14,19H2,1-2H3,(H,35,37)(H,38,39)/b2*33-23-/t2*27-/m00/s1.

What are the key properties of 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid?

2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid has a molecular weight of 1057.26 g/mol, XLogP of 14.01, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid is sourced from PubChem (CID 165045992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).