(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C19H29F3N4O4 — CID 166157313

IUPAC(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(N)=O
InChIInChI=1S/C19H29F3N4O4/c1-8(13(23)27)24-14(28)11-10-9(18(10,5)6)7-26(11)15(29)12(17(2,3)4)25-16(30)19(20,21)22/h8-12H,7H2,1-6H3,(H2,23,27)(H,24,28)(H,25,30)/t8-,9-,10-,11-,12+/m0/s1
InChIKeySMRGEGMGSKYXCC-UHFZAUJKSA-N
MW434.46 g/mol
LogP0.55
Rot. Bonds5

About (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 166157313) has the molecular formula C19H29F3N4O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 Name(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157313
Molecular FormulaC19H29F3N4O4
Molecular Weight434.46 g/mol
Exact Mass434.21
IUPAC Name(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(N)=O
InChIInChI=1S/C19H29F3N4O4/c1-8(13(23)27)24-14(28)11-10-9(18(10,5)6)7-26(11)15(29)12(17(2,3)4)25-16(30)19(20,21)22/h8-12H,7H2,1-6H3,(H2,23,27)(H,24,28)(H,25,30)/t8-,9-,10-,11-,12+/m0/s1
InChIKeySMRGEGMGSKYXCC-UHFZAUJKSA-N
XLogP0.55
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157313) is (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(N)=O.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 SMRGEGMGSKYXCC-UHFZAUJKSA-N. The full InChI is InChI=1S/C19H29F3N4O4/c1-8(13(23)27)24-14(28)11-10-9(18(10,5)6)7-26(11)15(29)12(17(2,3)4)25-16(30)19(20,21)22/h8-12H,7H2,1-6H3,(H2,23,27)(H,24,28)(H,25,30)/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 434.46 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-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 166157313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).