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

C26H38F3N3O3 — CID 142762518

IUPAC[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate
SMILESCCC[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C26H38F3N3O3/c1-6-7-22(35-24(34)31(5)25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22+/m1/s1
InChIKeyBBPGLQOSLVCOGS-GBAJDQEWSA-N
MW497.60 g/mol
LogP5.07
Rot. Bonds7

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

[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142762518) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142762518
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Name[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate
SMILESCCC[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C26H38F3N3O3/c1-6-7-22(35-24(34)31(5)25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22+/m1/s1
InChIKeyBBPGLQOSLVCOGS-GBAJDQEWSA-N
XLogP5.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590249
tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590250
tert-butyl (2S)-2-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]piperidine-1-carboxylate
CID 66590374
tert-butyl N-[(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-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590565
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-propan-2-ylcarbamic acid
CID 66590594
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590609
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590610
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590611
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590612
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590646
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 66590786
tert-butyl N-[1-[[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 66590787

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate (CID 142762518) is [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate is CCC[C@H](OC(=O)N(C)C(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is BBPGLQOSLVCOGS-GBAJDQEWSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-6-7-22(35-24(34)31(5)25(2,3)4)23(33)30-21-13-10-18-15-32(16-20(18)21)14-17-8-11-19(12-9-17)26(27,28)29/h8-9,11-12,18,20-22H,6-7,10,13-16H2,1-5H3,(H,30,33)/t18-,20+,21+,22+/m1/s1.
What are the key properties of [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate?
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 497.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142762518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).