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

C26H38F3N3O3 — CID 67400946

IUPACtert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(CCC(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O3/c1-17(31(5)24(34)35-25(2,3)4)6-13-23(33)30-22-12-9-19-15-32(16-21(19)22)14-18-7-10-20(11-8-18)26(27,28)29/h7-8,10-11,17,19,21-22H,6,9,12-16H2,1-5H3,(H,30,33)/t17?,19-,21+,22+/m1/s1
InChIKeyPTXQLPDXROQPHK-KDMJZPSYSA-N
MW497.60 g/mol
LogP5.07
Rot. Bonds7

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

tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 67400946) has the molecular formula C26H38F3N3O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate
PubChem CID67400946
Molecular FormulaC26H38F3N3O3
Molecular Weight497.60 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(CCC(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O3/c1-17(31(5)24(34)35-25(2,3)4)6-13-23(33)30-22-12-9-19-15-32(16-21(19)22)14-18-7-10-20(11-8-18)26(27,28)29/h7-8,10-11,17,19,21-22H,6,9,12-16H2,1-5H3,(H,30,33)/t17?,19-,21+,22+/m1/s1
InChIKeyPTXQLPDXROQPHK-KDMJZPSYSA-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 tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[[3-(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 66590781
[(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-[1-[[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-ethylcarbamate
CID 66591120
tert-butyl N-[(2S)-1-[[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590455
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590885
tert-butyl N-[1-[[(3aR,4R,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590238
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
CID 66591248
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]pentanamide
CID 66590899
tert-butyl N-[(2S)-1-[[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 66591209
tert-butyl N-[1-[[(3aR,4S,6aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 66590970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate (CID 67400946) is tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate is CC(CCC(=O)N[C@H]1CC[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]21)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is PTXQLPDXROQPHK-KDMJZPSYSA-N. The full InChI is InChI=1S/C26H38F3N3O3/c1-17(31(5)24(34)35-25(2,3)4)6-13-23(33)30-22-12-9-19-15-32(16-21(19)22)14-18-7-10-20(11-8-18)26(27,28)29/h7-8,10-11,17,19,21-22H,6,9,12-16H2,1-5H3,(H,30,33)/t17?,19-,21+,22+/m1/s1.
What are the key properties of tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-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 tert-butyl N-[5-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-5-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67400946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).