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

C22H25N5O3 — CID 70642232

IUPAC4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc(C(N)=O)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C22H25N5O3/c1-12(21(29)27-16(9-23)6-14-7-18(14)27)10-25-11-17-8-19(25)22(30)26(17)15-4-2-13(3-5-15)20(24)28/h2-5,12,14,16-19H,6-8,10-11H2,1H3,(H2,24,28)/t12-,14+,16-,17-,18?,19-/m0/s1
InChIKeyOIBUKTCXASMUGT-QLSURAESSA-N
MW407.47 g/mol
LogP0.72
Rot. Bonds5

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

4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 70642232) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID70642232
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc(C(N)=O)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C22H25N5O3/c1-12(21(29)27-16(9-23)6-14-7-18(14)27)10-25-11-17-8-19(25)22(30)26(17)15-4-2-13(3-5-15)20(24)28/h2-5,12,14,16-19H,6-8,10-11H2,1H3,(H2,24,28)/t12-,14+,16-,17-,18?,19-/m0/s1
InChIKeyOIBUKTCXASMUGT-QLSURAESSA-N
XLogP0.72
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide (CID 70642232) is 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1ccc(C(N)=O)cc1)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is OIBUKTCXASMUGT-QLSURAESSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-12(21(29)27-16(9-23)6-14-7-18(14)27)10-25-11-17-8-19(25)22(30)26(17)15-4-2-13(3-5-15)20(24)28/h2-5,12,14,16-19H,6-8,10-11H2,1H3,(H2,24,28)/t12-,14+,16-,17-,18?,19-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide?
4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 70642232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).