(2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

C17H21N5O4S2 — CID 70642357

IUPAC(2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H21N5O4S2/c18-7-11-2-1-4-20(11)16(23)14(19)9-21-12-6-15(17(21)24)22(8-12)28(25,26)13-3-5-27-10-13/h3,5,10-12,14-15H,1-2,4,6,8-9,19H2/t11-,12-,14-,15-/m0/s1
InChIKeyGLPLTOMMEVDJJR-JURCDPSOSA-N
MW423.52 g/mol
LogP-0.44
Rot. Bonds5

About (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 70642357) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-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)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID70642357
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name(2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccsc1
InChIInChI=1S/C17H21N5O4S2/c18-7-11-2-1-4-20(11)16(23)14(19)9-21-12-6-15(17(21)24)22(8-12)28(25,26)13-3-5-27-10-13/h3,5,10-12,14-15H,1-2,4,6,8-9,19H2/t11-,12-,14-,15-/m0/s1
InChIKeyGLPLTOMMEVDJJR-JURCDPSOSA-N
XLogP-0.44
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-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)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile (CID 70642357) is (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-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)-3-oxo-5-thiophen-3-ylsulfonyl-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)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C(=O)[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccsc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is GLPLTOMMEVDJJR-JURCDPSOSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c18-7-11-2-1-4-20(11)16(23)14(19)9-21-12-6-15(17(21)24)22(8-12)28(25,26)13-3-5-27-10-13/h3,5,10-12,14-15H,1-2,4,6,8-9,19H2/t11-,12-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[(1S,4S)-3-oxo-5-thiophen-3-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).