(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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

C25H34F3N5O5 — CID 170632091

IUPAC(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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
SMILESCn1cccc(CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)c1=O
InChIInChI=1S/C25H34F3N5O5/c1-23(2,3)17(31-22(38)25(26,27)28)21(37)33-11-13-15(24(13,4)5)16(33)19(35)30-14(18(29)34)10-12-8-7-9-32(6)20(12)36/h7-9,13-17H,10-11H2,1-6H3,(H2,29,34)(H,30,35)(H,31,38)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyHHPHTFQGBDAFSU-BWNFHQQQSA-N
MW541.57 g/mol
LogP0.47
Rot. Bonds7

About (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 170632091) has the molecular formula C25H34F3N5O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 CID170632091
Molecular FormulaC25H34F3N5O5
Molecular Weight541.57 g/mol
Exact Mass541.25
IUPAC Name(1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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
SMILESCn1cccc(CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)c1=O
InChIInChI=1S/C25H34F3N5O5/c1-23(2,3)17(31-22(38)25(26,27)28)21(37)33-11-13-15(24(13,4)5)16(33)19(35)30-14(18(29)34)10-12-8-7-9-32(6)20(12)36/h7-9,13-17H,10-11H2,1-6H3,(H2,29,34)(H,30,35)(H,31,38)/t13-,14?,15-,16-,17+/m0/s1
InChIKeyHHPHTFQGBDAFSU-BWNFHQQQSA-N
XLogP0.47
TPSA143.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 170632091) is (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 Cn1cccc(CC(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C3(C)C)C(N)=O)c1=O.
What is the InChIKey of (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 HHPHTFQGBDAFSU-BWNFHQQQSA-N. The full InChI is InChI=1S/C25H34F3N5O5/c1-23(2,3)17(31-22(38)25(26,27)28)21(37)33-11-13-15(24(13,4)5)16(33)19(35)30-14(18(29)34)10-12-8-7-9-32(6)20(12)36/h7-9,13-17H,10-11H2,1-6H3,(H2,29,34)(H,30,35)(H,31,38)/t13-,14?,15-,16-,17+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 541.57 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-amino-3-(1-methyl-2-oxo-3-pyridinyl)-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 170632091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).