(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C23H27N9O2 — CID 58253645

IUPAC(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](c1cccc(-c2nn[nH]n2)c1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C23H27N9O2/c1-12(13-3-2-4-14(5-13)21-26-28-29-27-21)31-17-8-20(23(31)34)30(10-17)11-18(25)22(33)32-16(9-24)6-15-7-19(15)32/h2-5,12,15-20H,6-8,10-11,25H2,1H3,(H,26,27,28,29)/t12-,15?,16-,17+,18-,19-,20+/m0/s1
InChIKeyUBCBOPHTTSFLJL-YJOHSRKUSA-N
MW461.53 g/mol
LogP0.05
Rot. Bonds6

About (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 58253645) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID58253645
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](c1cccc(-c2nn[nH]n2)c1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C23H27N9O2/c1-12(13-3-2-4-14(5-13)21-26-28-29-27-21)31-17-8-20(23(31)34)30(10-17)11-18(25)22(33)32-16(9-24)6-15-7-19(15)32/h2-5,12,15-20H,6-8,10-11,25H2,1H3,(H,26,27,28,29)/t12-,15?,16-,17+,18-,19-,20+/m0/s1
InChIKeyUBCBOPHTTSFLJL-YJOHSRKUSA-N
XLogP0.05
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[(1R)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998069
(3S,5S)-2-[(2S)-2-methyl-3-[(1S,4S)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642151
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998027
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzamide
CID 70932797
3-[(1S)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 58253301
4-[(1S)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 59143139
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 70932801
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-N,N-dimethylbenzenesulfonamide
CID 70932802
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(4-methylphenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642981
(3S,5S)-2-[(2S)-3-[(1S)-5-[(1S)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642129
1-[2-amino-3-[(4S)-6-oxo-5-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 70646752
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-(4-isocyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143248

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 58253645) is (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](c1cccc(-c2nn[nH]n2)c1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21.
What is the InChIKey of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is UBCBOPHTTSFLJL-YJOHSRKUSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-12(13-3-2-4-14(5-13)21-26-28-29-27-21)31-17-8-20(23(31)34)30(10-17)11-18(25)22(33)32-16(9-24)6-15-7-19(15)32/h2-5,12,15-20H,6-8,10-11,25H2,1H3,(H,26,27,28,29)/t12-,15?,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-6-oxo-5-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 58253645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).