4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

C33H33F4N3O7 — CID 507720

About 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid

4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (PubChem CID 507720) has the molecular formula C33H33F4N3O7 and a molecular weight of 659.63 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]-3,5-difluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• PubChem CID: 507720
• Molecular Formula: C33H33F4N3O7
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.23
• IUPAC Name: 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
• SMILES: CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
• InChI: InChI=1S/C33H33F4N3O7/c1-17(2)13-26(39-29(41)21-9-5-3-7-19(21)20-8-4-6-10-22(20)33(46)47)31(43)40-27(16-28(36)37)30(42)38-12-11-23-24(34)14-18(32(44)45)15-25(23)35/h3-10,14-15,17,26-28H,11-13,16H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)(H,44,45)(H,46,47)/t26-,27-/m0/s1
• InChIKey: RHRSGZXDOLIEGN-SVBPBHIXSA-N
• XLogP: 4.67
• TPSA: 161.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	4.67
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]-3,5-difluorobenzoic acid?

The IUPAC name of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid (CID 507720) is 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic 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]-3,5-difluorobenzoic acid?

The canonical SMILES for 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid is CC(C)C[C@H](NC(=O)c1ccccc1-c1ccccc1C(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F.

What is the InChIKey of 4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid?

The InChIKey is RHRSGZXDOLIEGN-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H33F4N3O7/c1-17(2)13-26(39-29(41)21-9-5-3-7-19(21)20-8-4-6-10-22(20)33(46)47)31(43)40-27(16-28(36)37)30(42)38-12-11-23-24(34)14-18(32(44)45)15-25(23)35/h3-10,14-15,17,26-28H,11-13,16H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)(H,44,45)(H,46,47)/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]-3,5-difluorobenzoic acid?

4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid has a molecular weight of 659.63 g/mol, XLogP of 4.67, 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]-3,5-difluorobenzoic acid is sourced from PubChem (CID 507720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).