4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide

C21H26N6O3 — CID 70319925

IUPAC4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)C(N)CN1CC2CC1C(=O)N2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H26N6O3/c22-9-15-2-1-7-26(15)20(29)17(23)12-25-11-16-8-18(25)21(30)27(16)10-13-3-5-14(6-4-13)19(24)28/h3-6,15-18H,1-2,7-8,10-12,23H2,(H2,24,28)/t15-,16?,17?,18?/m0/s1
InChIKeyWCJVONFXYVVQDI-QSBIPNOOSA-N
MW410.48 g/mol
LogP-0.59
Rot. Bonds6

About 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide

4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide (PubChem CID 70319925) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
PubChem CID70319925
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
SMILESN#C[C@@H]1CCCN1C(=O)C(N)CN1CC2CC1C(=O)N2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H26N6O3/c22-9-15-2-1-7-26(15)20(29)17(23)12-25-11-16-8-18(25)21(30)27(16)10-13-3-5-14(6-4-13)19(24)28/h3-6,15-18H,1-2,7-8,10-12,23H2,(H2,24,28)/t15-,16?,17?,18?/m0/s1
InChIKeyWCJVONFXYVVQDI-QSBIPNOOSA-N
XLogP-0.59
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide with MolForge

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Related Compounds

4-[[(4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide
CID 70932671
1-[2-amino-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70320692
(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 11977760
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 70642930
4-[1-[(4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 71000362
(2S)-1-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 140511153
1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 71000281
4-[(1R)-1-[(1R,4R)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 58253423
(2S)-1-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 58253341
4-[(1R)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide
CID 70642871
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 70643126
(2S)-1-[3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]pyrrolidine-2-carbonitrile
CID 58253162

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The IUPAC name of 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide (CID 70319925) is 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide is N#C[C@@H]1CCCN1C(=O)C(N)CN1CC2CC1C(=O)N2Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
The InChIKey is WCJVONFXYVVQDI-QSBIPNOOSA-N. The full InChI is InChI=1S/C21H26N6O3/c22-9-15-2-1-7-26(15)20(29)17(23)12-25-11-16-8-18(25)21(30)27(16)10-13-3-5-14(6-4-13)19(24)28/h3-6,15-18H,1-2,7-8,10-12,23H2,(H2,24,28)/t15-,16?,17?,18?/m0/s1.
What are the key properties of 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide?
4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide has a molecular weight of 410.48 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzamide is sourced from PubChem (CID 70319925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).