[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

C27H40F3N3O3 — CID 66590567

IUPAC[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C27H40F3N3O3/c1-17(13-26(2,3)4)12-23(32(5)25(35)36)24(34)31-22-11-8-19-15-33(16-21(19)22)14-18-6-9-20(10-7-18)27(28,29)30/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,19-,21+,22+,23-/m0/s1
InChIKeyWFEXVWGKDGMIOL-KQDUUORCSA-N
MW511.63 g/mol
LogP5.47
Rot. Bonds8

About [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (PubChem CID 66590567) has the molecular formula C27H40F3N3O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
PubChem CID66590567
Molecular FormulaC27H40F3N3O3
Molecular Weight511.63 g/mol
Exact Mass511.30
IUPAC Name[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
SMILESCC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C
InChIInChI=1S/C27H40F3N3O3/c1-17(13-26(2,3)4)12-23(32(5)25(35)36)24(34)31-22-11-8-19-15-33(16-21(19)22)14-18-6-9-20(10-7-18)27(28,29)30/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,19-,21+,22+,23-/m0/s1
InChIKeyWFEXVWGKDGMIOL-KQDUUORCSA-N
XLogP5.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid (CID 66590567) is [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is CC(C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)O)CC(C)(C)C.
What is the InChIKey of [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
The InChIKey is WFEXVWGKDGMIOL-KQDUUORCSA-N. The full InChI is InChI=1S/C27H40F3N3O3/c1-17(13-26(2,3)4)12-23(32(5)25(35)36)24(34)31-22-11-8-19-15-33(16-21(19)22)14-18-6-9-20(10-7-18)27(28,29)30/h6-7,9-10,17,19,21-23H,8,11-16H2,1-5H3,(H,31,34)(H,35,36)/t17?,19-,21+,22+,23-/m0/s1.
What are the key properties of [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid has a molecular weight of 511.63 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66590567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).