(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide

C23H33F3N6O5 — CID 166149060

IUPAC(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@@H]2CCO[C@@H]2[C@H]1C(=O)N[C@H](C#N)CC1CCNC1=O
InChIInChI=1S/C23H33F3N6O5/c1-22(2,3)17(31-21(36)29-11-23(24,25)26)20(35)32-10-13-5-7-37-16(13)15(32)19(34)30-14(9-27)8-12-4-6-28-18(12)33/h12-17H,4-8,10-11H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,36)/t12?,13-,14-,15-,16-,17+/m0/s1
InChIKeyFVSKQIUFDMYLKY-LDSKQNMKSA-N
MW530.55 g/mol
LogP0.41
Rot. Bonds7

About (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide

(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide (PubChem CID 166149060) has the molecular formula C23H33F3N6O5 and a molecular weight of 530.55 g/mol. Its IUPAC name is (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide
PubChem CID166149060
Molecular FormulaC23H33F3N6O5
Molecular Weight530.55 g/mol
Exact Mass530.25
IUPAC Name(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@@H]2CCO[C@@H]2[C@H]1C(=O)N[C@H](C#N)CC1CCNC1=O
InChIInChI=1S/C23H33F3N6O5/c1-22(2,3)17(31-21(36)29-11-23(24,25)26)20(35)32-10-13-5-7-37-16(13)15(32)19(34)30-14(9-27)8-12-4-6-28-18(12)33/h12-17H,4-8,10-11H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,36)/t12?,13-,14-,15-,16-,17+/m0/s1
InChIKeyFVSKQIUFDMYLKY-LDSKQNMKSA-N
XLogP0.41
TPSA152.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide?
The IUPAC name of (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide (CID 166149060) is (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide.
What is the SMILES notation for (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide?
The canonical SMILES for (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide is CC(C)(C)[C@H](NC(=O)NCC(F)(F)F)C(=O)N1C[C@@H]2CCO[C@@H]2[C@H]1C(=O)N[C@H](C#N)CC1CCNC1=O.
What is the InChIKey of (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide?
The InChIKey is FVSKQIUFDMYLKY-LDSKQNMKSA-N. The full InChI is InChI=1S/C23H33F3N6O5/c1-22(2,3)17(31-21(36)29-11-23(24,25)26)20(35)32-10-13-5-7-37-16(13)15(32)19(34)30-14(9-27)8-12-4-6-28-18(12)33/h12-17H,4-8,10-11H2,1-3H3,(H,28,33)(H,30,34)(H2,29,31,36)/t12?,13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide?
(3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-5-[(2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-6-carboxamide is sourced from PubChem (CID 166149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).