tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate

C26H38F3N3O3 — CID 66590500

IUPACtert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate
SMILESCC(C)C[C@@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C26H38F3N3O3/c1-16(2)11-21(30)23(33)32(24(34)35-25(3,4)5)22-10-9-18-14-31(15-20(18)22)13-17-7-6-8-19(12-17)26(27,28)29/h6-8,12,16,18,20-22H,9-11,13-15,30H2,1-5H3/t18-,20+,21+,22-/m0/s1
InChIKeyWJVAQAYEXJFEAY-PDGJWGCVSA-N
MW497.60 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate

tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate (PubChem CID 66590500) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate
PubChem CID66590500
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate
SMILESCC(C)C[C@@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C26H38F3N3O3/c1-16(2)11-21(30)23(33)32(24(34)35-25(3,4)5)22-10-9-18-14-31(15-20(18)22)13-17-7-6-8-19(12-17)26(27,28)29/h6-8,12,16,18,20-22H,9-11,13-15,30H2,1-5H3/t18-,20+,21+,22-/m0/s1
InChIKeyWJVAQAYEXJFEAY-PDGJWGCVSA-N
XLogP5.05
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate?
The IUPAC name of tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate (CID 66590500) is tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate is CC(C)C[C@@H](N)C(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate?
The InChIKey is WJVAQAYEXJFEAY-PDGJWGCVSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-16(2)11-21(30)23(33)32(24(34)35-25(3,4)5)22-10-9-18-14-31(15-20(18)22)13-17-7-6-8-19(12-17)26(27,28)29/h6-8,12,16,18,20-22H,9-11,13-15,30H2,1-5H3/t18-,20+,21+,22-/m0/s1.
What are the key properties of tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate?
tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-N-[(2R)-2-amino-4-methylpentanoyl]carbamate is sourced from PubChem (CID 66590500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).