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

C20H23N9O2 — CID 70643134

IUPAC(2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H23N9O2/c21-9-14-5-2-6-28(14)19(30)16(22)11-27-10-15-8-17(27)20(31)29(15)13-4-1-3-12(7-13)18-23-25-26-24-18/h1,3-4,7,14-17H,2,5-6,8,10-11,22H2,(H,23,24,25,26)/t14-,15-,16-,17-/m0/s1
InChIKeySACJGEGYKKGEAY-QAETUUGQSA-N
MW421.47 g/mol
LogP-0.50
Rot. Bonds5

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

(2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70643134) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID70643134
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name(2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C20H23N9O2/c21-9-14-5-2-6-28(14)19(30)16(22)11-27-10-15-8-17(27)20(31)29(15)13-4-1-3-12(7-13)18-23-25-26-24-18/h1,3-4,7,14-17H,2,5-6,8,10-11,22H2,(H,23,24,25,26)/t14-,15-,16-,17-/m0/s1
InChIKeySACJGEGYKKGEAY-QAETUUGQSA-N
XLogP-0.50
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70643134) is (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is SACJGEGYKKGEAY-QAETUUGQSA-N. The full InChI is InChI=1S/C20H23N9O2/c21-9-14-5-2-6-28(14)19(30)16(22)11-27-10-15-8-17(27)20(31)29(15)13-4-1-3-12(7-13)18-23-25-26-24-18/h1,3-4,7,14-17H,2,5-6,8,10-11,22H2,(H,23,24,25,26)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 421.47 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[(1S,4S)-6-oxo-5-[3-(2H-tetrazol-5-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70643134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).