(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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

C24H32F3N5O5 — CID 170632310

IUPAC(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(Cc1ccc[nH]c1=O)C(N)=O)C2(C)C
InChIInChI=1S/C24H32F3N5O5/c1-22(2,3)16(31-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)15(32)19(35)30-13(17(28)33)9-11-7-6-8-29-18(11)34/h6-8,12-16H,9-10H2,1-5H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,37)/t12-,13?,14-,15-,16+/m0/s1
InChIKeyAMAGAKZFSVWLCK-QQOZWVEPSA-N
MW527.54 g/mol
LogP0.46
Rot. Bonds7

About (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 170632310) has the molecular formula C24H32F3N5O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 CID170632310
Molecular FormulaC24H32F3N5O5
Molecular Weight527.54 g/mol
Exact Mass527.24
IUPAC Name(1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(Cc1ccc[nH]c1=O)C(N)=O)C2(C)C
InChIInChI=1S/C24H32F3N5O5/c1-22(2,3)16(31-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)15(32)19(35)30-13(17(28)33)9-11-7-6-8-29-18(11)34/h6-8,12-16H,9-10H2,1-5H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,37)/t12-,13?,14-,15-,16+/m0/s1
InChIKeyAMAGAKZFSVWLCK-QQOZWVEPSA-N
XLogP0.46
TPSA154.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 170632310) is (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(Cc1ccc[nH]c1=O)C(N)=O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 AMAGAKZFSVWLCK-QQOZWVEPSA-N. The full InChI is InChI=1S/C24H32F3N5O5/c1-22(2,3)16(31-21(37)24(25,26)27)20(36)32-10-12-14(23(12,4)5)15(32)19(35)30-13(17(28)33)9-11-7-6-8-29-18(11)34/h6-8,12-16H,9-10H2,1-5H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,37)/t12-,13?,14-,15-,16+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 527.54 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-amino-1-oxo-3-(2-oxo-1H-pyridin-3-yl)propan-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 170632310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).