(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid

C26H26Cl2F3N3O5 — CID 10312191

About (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid (PubChem CID 10312191) has the molecular formula C26H26Cl2F3N3O5 and a molecular weight of 588.41 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid
• PubChem CID: 10312191
• Molecular Formula: C26H26Cl2F3N3O5
• Molecular Weight: 588.41 g/mol
• Exact Mass: 587.12
• IUPAC Name: (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](NC(=O)C2(CCNC(=O)C(F)(F)F)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/m0/s1
• InChIKey: WIADTCNCIOEKBT-IBGZPJMESA-N
• XLogP: 4.99
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.41
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid (CID 10312191) is (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(CCNC(=O)C(F)(F)F)CCCC2)C(=O)O)cc1)c1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid?

The InChIKey is WIADTCNCIOEKBT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/m0/s1.

What are the key properties of (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid?

(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid has a molecular weight of 588.41 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 10312191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).