3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid

C29H36F4N2O3 — CID 143005715

About 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid

3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid (PubChem CID 143005715) has the molecular formula C29H36F4N2O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid
• PubChem CID: 143005715
• Molecular Formula: C29H36F4N2O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1ccc(-c2ccc(C(N[C@@H](CC(C)(C)F)C(=O)NC3(C)CC3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C29H36F4N2O3/c1-5-18(16-24(36)37)19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(29(31,32)33)34-23(17-27(2,3)30)26(38)35-28(4)14-15-28/h6-13,18,23,25,34H,5,14-17H2,1-4H3,(H,35,38)(H,36,37)/t18?,23-,25?/m0/s1
• InChIKey: JCGMTJHWRWSQLP-JXHKIWKSSA-N
• XLogP: 6.69
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid?

The IUPAC name of 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid (CID 143005715) is 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid.

What is the SMILES notation for 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid?

The canonical SMILES for 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(-c2ccc(C(N[C@@H](CC(C)(C)F)C(=O)NC3(C)CC3)C(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid?

The InChIKey is JCGMTJHWRWSQLP-JXHKIWKSSA-N. The full InChI is InChI=1S/C29H36F4N2O3/c1-5-18(16-24(36)37)19-6-8-20(9-7-19)21-10-12-22(13-11-21)25(29(31,32)33)34-23(17-27(2,3)30)26(38)35-28(4)14-15-28/h6-13,18,23,25,34H,5,14-17H2,1-4H3,(H,35,38)(H,36,37)/t18?,23-,25?/m0/s1.

What are the key properties of 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid?

3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid has a molecular weight of 536.61 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2,2,2-trifluoro-1-[[(2S)-4-fluoro-4-methyl-1-[(1-methylcyclopropyl)amino]-1-oxopentan-2-yl]amino]ethyl]phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 143005715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).