(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide

C28H37F2N3O — CID 66590488

IUPAC(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
SMILESCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C28H37F2N3O/c1-3-4-27(31-2)28(34)32-26-14-9-21-17-33(18-25(21)26)16-15-24(19-5-10-22(29)11-6-19)20-7-12-23(30)13-8-20/h5-8,10-13,21,24-27,31H,3-4,9,14-18H2,1-2H3,(H,32,34)/t21-,25+,26+,27+/m1/s1
InChIKeyCFZYDFCOADTIMC-FBZFJNBBSA-N
MW469.62 g/mol
LogP4.70
Rot. Bonds10

About (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide

(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide (PubChem CID 66590488) has the molecular formula C28H37F2N3O and a molecular weight of 469.62 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
PubChem CID66590488
Molecular FormulaC28H37F2N3O
Molecular Weight469.62 g/mol
Exact Mass469.29
IUPAC Name(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide
SMILESCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]21
InChIInChI=1S/C28H37F2N3O/c1-3-4-27(31-2)28(34)32-26-14-9-21-17-33(18-25(21)26)16-15-24(19-5-10-22(29)11-6-19)20-7-12-23(30)13-8-20/h5-8,10-13,21,24-27,31H,3-4,9,14-18H2,1-2H3,(H,32,34)/t21-,25+,26+,27+/m1/s1
InChIKeyCFZYDFCOADTIMC-FBZFJNBBSA-N
XLogP4.70
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(4''-fluorobiphenyl-4-yl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 9884543
Phenylalanine derived inhibitor, 4
CID 23647692
N-[(3ar,6s,6as)-1-(N-Methyl-L-Alanyl-3-Methyl-L-Valyl)octahydrocyclopenta[b]pyrrol-6-Yl]-2,2-Diphenylacetamide
CID 25195345
(2S,3S)-3-[4-(2-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895817
(2S,3S)-3-[4-(3,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895836
(2S,3S)-3-[4-(2,5-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895837
(2S,3S)-3-[4-(3,4-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895838
(2S,3S)-3-[4-(2,4-difluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895839
L-Alanyl-L-Valyl-N-(2,2-Diphenylethyl)-L-Prolinamide
CID 25195344
(S)-4-methyl-2-(methylamino)pentanoic acid [4,4-bis(4-fluorophenyl)butyl]amide hydrochloride
CID 9823702
2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide (CID 66590488) is (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide.
What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide is CCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(CCC(c3ccc(F)cc3)c3ccc(F)cc3)C[C@@H]21.
What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
The InChIKey is CFZYDFCOADTIMC-FBZFJNBBSA-N. The full InChI is InChI=1S/C28H37F2N3O/c1-3-4-27(31-2)28(34)32-26-14-9-21-17-33(18-25(21)26)16-15-24(19-5-10-22(29)11-6-19)20-7-12-23(30)13-8-20/h5-8,10-13,21,24-27,31H,3-4,9,14-18H2,1-2H3,(H,32,34)/t21-,25+,26+,27+/m1/s1.
What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide?
(2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide has a molecular weight of 469.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,4S,6aS)-2-[3,3-bis(4-fluorophenyl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)pentanamide is sourced from PubChem (CID 66590488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).