3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

C21H24N6O3 — CID 71000306

IUPAC3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(C(N)=O)c1
InChIInChI=1S/C21H24N6O3/c22-8-14-5-12-6-17(12)27(14)20(29)16(23)10-25-9-15-7-18(25)21(30)26(15)13-3-1-2-11(4-13)19(24)28/h1-4,12,14-18H,5-7,9-10,23H2,(H2,24,28)/t12-,14?,15+,16?,17+,18+/m1/s1
InChIKeyZUGREBQOZRAHBD-PUKMICMBSA-N
MW408.46 g/mol
LogP-0.58
Rot. Bonds5

About 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide

3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 71000306) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID71000306
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESN#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(C(N)=O)c1
InChIInChI=1S/C21H24N6O3/c22-8-14-5-12-6-17(12)27(14)20(29)16(23)10-25-9-15-7-18(25)21(30)26(15)13-3-1-2-11(4-13)19(24)28/h1-4,12,14-18H,5-7,9-10,23H2,(H2,24,28)/t12-,14?,15+,16?,17+,18+/m1/s1
InChIKeyZUGREBQOZRAHBD-PUKMICMBSA-N
XLogP-0.58
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide 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 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 71000306) is 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is N#CC1C[C@@H]2C[C@@H]2N1C(=O)C(N)CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is ZUGREBQOZRAHBD-PUKMICMBSA-N. The full InChI is InChI=1S/C21H24N6O3/c22-8-14-5-12-6-17(12)27(14)20(29)16(23)10-25-9-15-7-18(25)21(30)26(15)13-3-1-2-11(4-13)19(24)28/h1-4,12,14-18H,5-7,9-10,23H2,(H2,24,28)/t12-,14?,15+,16?,17+,18+/m1/s1.
What are the key properties of 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 408.46 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 71000306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).