(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide

C27H40F3N3O3S — CID 66589960

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N(C1CCCCC1)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C27H40F3N3O3S/c1-26(2,3)15-23(31)25(34)33(20-7-5-4-6-8-20)24-14-9-18-16-32(17-22(18)24)37(35,36)21-12-10-19(11-13-21)27(28,29)30/h10-13,18,20,22-24H,4-9,14-17,31H2,1-3H3/t18-,22+,23+,24+/m1/s1
InChIKeyWJBBUYIPAAYKTB-JMBSJVKXSA-N
MW543.70 g/mol
LogP5.03
Rot. Bonds6

About (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide (PubChem CID 66589960) has the molecular formula C27H40F3N3O3S and a molecular weight of 543.70 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide
PubChem CID66589960
Molecular FormulaC27H40F3N3O3S
Molecular Weight543.70 g/mol
Exact Mass543.27
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](N)C(=O)N(C1CCCCC1)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIInChI=1S/C27H40F3N3O3S/c1-26(2,3)15-23(31)25(34)33(20-7-5-4-6-8-20)24-14-9-18-16-32(17-22(18)24)37(35,36)21-12-10-19(11-13-21)27(28,29)30/h10-13,18,20,22-24H,4-9,14-17,31H2,1-3H3/t18-,22+,23+,24+/m1/s1
InChIKeyWJBBUYIPAAYKTB-JMBSJVKXSA-N
XLogP5.03
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide with MolForge

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66590257
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(dimethylamino)-4-methylpentanamide
CID 66590331
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
CID 66590464
4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 66590494
(2S)-N-[(3aS,4R,6aR)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66590630
(2S)-N-[(3aS,4R,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66591036
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
CID 66591354
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(ethylamino)-4,4-dimethylpentanamide
CID 68573974
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4,4-dimethyl-2-(methylamino)pentanamide
CID 71819113
N2-isopropyl-4-methyl-N1-((3aR,4S,6aS)-2-{[4-(trifluoromethyl)phenyl]sulfonyl}octahydrocyclopenta[c]pyrrol-4-yl)-L-leucinamide
CID 71819115
N-[1-(azocan-1-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 24979945
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)-3-phenylpropanamide
CID 71819114

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide (CID 66589960) is (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide is CC(C)(C)C[C@H](N)C(=O)N(C1CCCCC1)[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide?
The InChIKey is WJBBUYIPAAYKTB-JMBSJVKXSA-N. The full InChI is InChI=1S/C27H40F3N3O3S/c1-26(2,3)15-23(31)25(34)33(20-7-5-4-6-8-20)24-14-9-18-16-32(17-22(18)24)37(35,36)21-12-10-19(11-13-21)27(28,29)30/h10-13,18,20,22-24H,4-9,14-17,31H2,1-3H3/t18-,22+,23+,24+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide has a molecular weight of 543.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-N-cyclohexyl-4,4-dimethylpentanamide is sourced from PubChem (CID 66589960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).