2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide

C21H24N6O3 — CID 70998258

IUPAC2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1ccccc1C(N)=O
InChIInChI=1S/C21H24N6O3/c22-8-12-5-11-6-17(11)26(12)20(29)15(23)10-25-9-13-7-18(25)21(30)27(13)16-4-2-1-3-14(16)19(24)28/h1-4,11-13,15,17-18H,5-7,9-10,23H2,(H2,24,28)/t11-,12+,13?,15+,17+,18+/m1/s1
InChIKeyLWDZVINZQGISHW-VLZJQWIHSA-N
MW408.46 g/mol
LogP-0.58
Rot. Bonds5

About 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide

2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide (PubChem CID 70998258) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide.

Molecular Properties

Compound Name2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide
PubChem CID70998258
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1ccccc1C(N)=O
InChIInChI=1S/C21H24N6O3/c22-8-12-5-11-6-17(11)26(12)20(29)15(23)10-25-9-13-7-18(25)21(30)27(13)16-4-2-1-3-14(16)19(24)28/h1-4,11-13,15,17-18H,5-7,9-10,23H2,(H2,24,28)/t11-,12+,13?,15+,17+,18+/m1/s1
InChIKeyLWDZVINZQGISHW-VLZJQWIHSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide?
The IUPAC name of 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide (CID 70998258) is 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide.
What is the SMILES notation for 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide?
The canonical SMILES for 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2c1ccccc1C(N)=O.
What is the InChIKey of 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide?
The InChIKey is LWDZVINZQGISHW-VLZJQWIHSA-N. The full InChI is InChI=1S/C21H24N6O3/c22-8-12-5-11-6-17(11)26(12)20(29)15(23)10-25-9-13-7-18(25)21(30)27(13)16-4-2-1-3-14(16)19(24)28/h1-4,11-13,15,17-18H,5-7,9-10,23H2,(H2,24,28)/t11-,12+,13?,15+,17+,18+/m1/s1.
What are the key properties of 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide?
2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]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 2-[(4S)-5-[(2S)-2-amino-3-[(1S,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]benzamide is sourced from PubChem (CID 70998258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).