4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid

C33H34ClF2N3O7 — CID 507717

About 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid

4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid (PubChem CID 507717) has the molecular formula C33H34ClF2N3O7 and a molecular weight of 658.10 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
• PubChem CID: 507717
• Molecular Formula: C33H34ClF2N3O7
• Molecular Weight: 658.10 g/mol
• Exact Mass: 657.21
• IUPAC Name: 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
• SMILES: CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl
• InChI: InChI=1S/C33H34ClF2N3O7/c1-18(2)15-26(38-29(40)23-9-5-3-7-21(23)22-8-4-6-10-24(22)33(45)46)31(42)39-27(17-28(35)36)30(41)37-14-13-19-11-12-20(32(43)44)16-25(19)34/h3-12,16,18,26-28H,13-15,17H2,1-2H3,(H,37,41)(H,38,40)(H,39,42)(H,43,44)(H,45,46)/t26-,27-/m0/s1
• InChIKey: QQUKQDFYSAMRBR-SVBPBHIXSA-N
• XLogP: 5.05
• TPSA: 161.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.10
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid (CID 507717) is 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid.

What is the SMILES notation for 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid is CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccc(C(=O)O)cc1Cl.

What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid?

The InChIKey is QQUKQDFYSAMRBR-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H34ClF2N3O7/c1-18(2)15-26(38-29(40)23-9-5-3-7-21(23)22-8-4-6-10-24(22)33(45)46)31(42)39-27(17-28(35)36)30(41)37-14-13-19-11-12-20(32(43)44)16-25(19)34/h3-12,16,18,26-28H,13-15,17H2,1-2H3,(H,37,41)(H,38,40)(H,39,42)(H,43,44)(H,45,46)/t26-,27-/m0/s1.

What are the key properties of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid?

4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid has a molecular weight of 658.10 g/mol, XLogP of 5.05, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid is sourced from PubChem (CID 507717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).