1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H34F3N5O4 — CID 167331598

IUPAC1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](N)C[C@@H]2CCNC2=O)C1C(N)=O
InChIInChI=1S/C22H34F3N5O4/c1-19(2,3)13(29-18(34)22(23,24)25)17(33)30-9-11-20(4,5)21(11,14(30)15(27)31)12(26)8-10-6-7-28-16(10)32/h10-14H,6-9,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34)/t10-,11?,12-,13+,14?,21?/m0/s1
InChIKeyXJRAVSVQRQEPEI-OYKSUAPSSA-N
MW489.54 g/mol
LogP0.27
Rot. Bonds6

About 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167331598) has the molecular formula C22H34F3N5O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167331598
Molecular FormulaC22H34F3N5O4
Molecular Weight489.54 g/mol
Exact Mass489.26
IUPAC Name1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](N)C[C@@H]2CCNC2=O)C1C(N)=O
InChIInChI=1S/C22H34F3N5O4/c1-19(2,3)13(29-18(34)22(23,24)25)17(33)30-9-11-20(4,5)21(11,14(30)15(27)31)12(26)8-10-6-7-28-16(10)32/h10-14H,6-9,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34)/t10-,11?,12-,13+,14?,21?/m0/s1
InChIKeyXJRAVSVQRQEPEI-OYKSUAPSSA-N
XLogP0.27
TPSA147.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167331598) is 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C(C)(C)C2([C@@H](N)C[C@@H]2CCNC2=O)C1C(N)=O.
What is the InChIKey of 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is XJRAVSVQRQEPEI-OYKSUAPSSA-N. The full InChI is InChI=1S/C22H34F3N5O4/c1-19(2,3)13(29-18(34)22(23,24)25)17(33)30-9-11-20(4,5)21(11,14(30)15(27)31)12(26)8-10-6-7-28-16(10)32/h10-14H,6-9,26H2,1-5H3,(H2,27,31)(H,28,32)(H,29,34)/t10-,11?,12-,13+,14?,21?/m0/s1.
What are the key properties of 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-amino-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167331598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).