[(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid

C27H39F4N3O3 — CID 66999481

About [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid

[(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid (PubChem CID 66999481) has the molecular formula C27H39F4N3O3 and a molecular weight of 529.62 g/mol. Its IUPAC name is [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid
• PubChem CID: 66999481
• Molecular Formula: C27H39F4N3O3
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.29
• IUPAC Name: [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid
• SMILES: CC(C)C[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21
• InChI: InChI=1S/C27H39F4N3O3/c1-16(2)10-19(14-34(25(36)37)26(3,4)5)24(35)32-23-9-7-18-13-33(15-20(18)23)12-17-6-8-21(22(28)11-17)27(29,30)31/h6,8,11,16,18-20,23H,7,9-10,12-15H2,1-5H3,(H,32,35)(H,36,37)/t18-,19-,20+,23+/m0/s1
• InChIKey: PKGKYCXYQFXSAQ-XFGYDDDFSA-N
• XLogP: 5.61
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid?

The IUPAC name of [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid (CID 66999481) is [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid?

The canonical SMILES for [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid is CC(C)C[C@@H](CN(C(=O)O)C(C)(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@H]21.

What is the InChIKey of [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid?

The InChIKey is PKGKYCXYQFXSAQ-XFGYDDDFSA-N. The full InChI is InChI=1S/C27H39F4N3O3/c1-16(2)10-19(14-34(25(36)37)26(3,4)5)24(35)32-23-9-7-18-13-33(15-20(18)23)12-17-6-8-21(22(28)11-17)27(29,30)31/h6,8,11,16,18-20,23H,7,9-10,12-15H2,1-5H3,(H,32,35)(H,36,37)/t18-,19-,20+,23+/m0/s1.

What are the key properties of [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid?

[(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid has a molecular weight of 529.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-methylpentyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66999481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).