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

C26H38F3N3O5S — CID 66590455

IUPACtert-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
SMILESCC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O5S/c1-16(2)13-22(31(6)24(34)37-25(3,4)5)23(33)30-21-12-7-17-14-32(15-20(17)21)38(35,36)19-10-8-18(9-11-19)26(27,28)29/h8-11,16-17,20-22H,7,12-15H2,1-6H3,(H,30,33)/t17-,20+,21+,22-/m0/s1
InChIKeyFEALYUJILRBLJH-UPZYVNNASA-N
MW561.67 g/mol
LogP4.50
Rot. Bonds7

About 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

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 (PubChem CID 66590455) has the molecular formula C26H38F3N3O5S and a molecular weight of 561.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66590455
Molecular FormulaC26H38F3N3O5S
Molecular Weight561.67 g/mol
Exact Mass561.25
IUPAC Nametert-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
SMILESCC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@H]21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38F3N3O5S/c1-16(2)13-22(31(6)24(34)37-25(3,4)5)23(33)30-21-12-7-17-14-32(15-20(17)21)38(35,36)19-10-8-18(9-11-19)26(27,28)29/h8-11,16-17,20-22H,7,12-15H2,1-6H3,(H,30,33)/t17-,20+,21+,22-/m0/s1
InChIKeyFEALYUJILRBLJH-UPZYVNNASA-N
XLogP4.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H](C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccc(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-[(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?
The InChIKey is FEALYUJILRBLJH-UPZYVNNASA-N. The full InChI is InChI=1S/C26H38F3N3O5S/c1-16(2)13-22(31(6)24(34)37-25(3,4)5)23(33)30-21-12-7-17-14-32(15-20(17)21)38(35,36)19-10-8-18(9-11-19)26(27,28)29/h8-11,16-17,20-22H,7,12-15H2,1-6H3,(H,30,33)/t17-,20+,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).