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

C22H30F3N5O4 — CID 172637678

IUPAC(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1[C@H]2[C@@H]1CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H30F3N5O4/c1-10-13-9-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(14(10)13)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t10?,11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyFEECZRRIVKANPB-QAXHPWKASA-N
MW485.51 g/mol
LogP0.71
Rot. Bonds6

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

(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 172637678) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID172637678
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1[C@H]2[C@@H]1CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C22H30F3N5O4/c1-10-13-9-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(14(10)13)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t10?,11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyFEECZRRIVKANPB-QAXHPWKASA-N
XLogP0.71
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nirmatrelvir
CID 155903259
Ibuzatrelvir
CID 163362000
(1S,3S,5S)-2-{[(2S)-3,3-dimethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645909
(1S,3S,5S)-2-{[(2S,3S)-3-ethylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645910
WO2021250648, Example 79
CID 162396443
(1S,3S,5S)-2-{[(2S,3S)-3-methylpyrrolidin-2-yl]carbonyl}-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 23645908
N-[(3S,5S)-5-{[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]carbonyl}pyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 23645915
WO2021250648, Example 1
CID 162396372
WO2021250648, Example 78
CID 162396442
WO2021250648, Example 87
CID 162396451
WO2021250648, Example 88
CID 162396452
WO2021250648, Example 94
CID 162396458

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 172637678) is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1[C@H]2[C@@H]1CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]2C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is FEECZRRIVKANPB-QAXHPWKASA-N. The full InChI is InChI=1S/C22H30F3N5O4/c1-10-13-9-30(19(33)16(21(2,3)4)29-20(34)22(23,24)25)15(14(10)13)18(32)28-12(8-26)7-11-5-6-27-17(11)31/h10-16H,5-7,9H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t10?,11-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6-methyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 172637678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).