(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

C24H28N8O2 — CID 70642151

IUPAC(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
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H](C)c1cccc(-c2nn[nH]n2)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H28N8O2/c1-13(23(33)32-18(10-25)7-17-8-20(17)32)11-30-12-19-9-21(30)24(34)31(19)14(2)15-4-3-5-16(6-15)22-26-28-29-27-22/h3-6,13-14,17-21H,7-9,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14-,17+,18-,19-,20?,21-/m0/s1
InChIKeyOZIUAFVJZFITGK-BVXLETQCSA-N
MW460.54 g/mol
LogP1.36
Rot. Bonds6

About (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

(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 (PubChem CID 70642151) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70642151
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name(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
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H](C)c1cccc(-c2nn[nH]n2)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H28N8O2/c1-13(23(33)32-18(10-25)7-17-8-20(17)32)11-30-12-19-9-21(30)24(34)31(19)14(2)15-4-3-5-16(6-15)22-26-28-29-27-22/h3-6,13-14,17-21H,7-9,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14-,17+,18-,19-,20?,21-/m0/s1
InChIKeyOZIUAFVJZFITGK-BVXLETQCSA-N
XLogP1.36
TPSA122.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H](C)c1cccc(-c2nn[nH]n2)c1)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (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?
The InChIKey is OZIUAFVJZFITGK-BVXLETQCSA-N. The full InChI is InChI=1S/C24H28N8O2/c1-13(23(33)32-18(10-25)7-17-8-20(17)32)11-30-12-19-9-21(30)24(34)31(19)14(2)15-4-3-5-16(6-15)22-26-28-29-27-22/h3-6,13-14,17-21H,7-9,11-12H2,1-2H3,(H,26,27,28,29)/t13-,14-,17+,18-,19-,20?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.54 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70642151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).