trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide

C21H28F3N5O4 — CID 171344492

IUPACtrans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H28F3N5O4/c1-5-12-9-20(12,17(32)27-13(10-25)8-11-6-7-26-15(11)30)29-16(31)14(19(2,3)4)28-18(33)21(22,23)24/h5,11-14H,1,6-9H2,2-4H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t11-,12+,13-,14+,20+/m0/s1
InChIKeyXQALAEVEQODIJX-WQYVRCCXSA-N
MW471.48 g/mol
LogP0.68
Rot. Bonds8

About trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 171344492) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide
PubChem CID171344492
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Nametrans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H28F3N5O4/c1-5-12-9-20(12,17(32)27-13(10-25)8-11-6-7-26-15(11)30)29-16(31)14(19(2,3)4)28-18(33)21(22,23)24/h5,11-14H,1,6-9H2,2-4H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t11-,12+,13-,14+,20+/m0/s1
InChIKeyXQALAEVEQODIJX-WQYVRCCXSA-N
XLogP0.68
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

Synthesis of N-((3S, 15S, 18aS, 19aR, 19bS, Z)-3-cyano-19,19-dimethyl-1,6,16-trioxo-1,3,4,5,6,7,8,9,10,13,14,15,16,18,18a,19,19a,19b-octadec ahydro-2H-cyclopropane[3,4]pyrrole[1,2-a][1,4,9]triazacyclooctadecene-15-yl)-2,2,2-trifluoroaceta mide
CID 172181032
N-[(3S,7E,16S,19S,20R,22S)-16-cyano-21,21-dimethyl-2,13,18-trioxo-1,12,17-triazatricyclo[17.4.0.020,22]tricos-7-en-3-yl]-2,2,2-trifluoroacetamide
CID 172675529
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166840421
N-[1-[[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166840432
N-[1-[[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166840447
N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166840733
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166840736
(2S)-N-[1-[[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 167229691
(2S)-N-[2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-2-oxoethyl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 169283850
N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
CID 170013462
N-[(3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
CID 170017897
N-[(3S,6Z,15S,18S,19R,21S)-15-cyano-11,20,20-trimethyl-2,12,17-trioxo-1,11,16-triazatricyclo[16.4.0.019,21]docos-6-en-3-yl]-2,2,2-trifluoroacetamide
CID 172181024

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide (CID 171344492) is trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide?
The InChIKey is XQALAEVEQODIJX-WQYVRCCXSA-N. The full InChI is InChI=1S/C21H28F3N5O4/c1-5-12-9-20(12,17(32)27-13(10-25)8-11-6-7-26-15(11)30)29-16(31)14(19(2,3)4)28-18(33)21(22,23)24/h5,11-14H,1,6-9H2,2-4H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t11-,12+,13-,14+,20+/m0/s1.
What are the key properties of trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide?
trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 171344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).