3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide

C23H30N6O4S — CID 70932801

IUPAC3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](N)C(=O)N2C3C[C@H]3C[C@H]2C#N)c1
InChIInChI=1S/C23H30N6O4S/c1-13(14-4-3-5-18(7-14)34(32,33)26-2)28-17-9-21(23(28)31)27(11-17)12-19(25)22(30)29-16(10-24)6-15-8-20(15)29/h3-5,7,13,15-17,19-21,26H,6,8-9,11-12,25H2,1-2H3/t13-,15+,16-,17-,19-,20?,21-/m0/s1
InChIKeyCHTWMYKEBYDYIY-MHZWBOMTSA-N
MW486.60 g/mol
LogP-0.22
Rot. Bonds7

About 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide

3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide (PubChem CID 70932801) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide
PubChem CID70932801
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](N)C(=O)N2C3C[C@H]3C[C@H]2C#N)c1
InChIInChI=1S/C23H30N6O4S/c1-13(14-4-3-5-18(7-14)34(32,33)26-2)28-17-9-21(23(28)31)27(11-17)12-19(25)22(30)29-16(10-24)6-15-8-20(15)29/h3-5,7,13,15-17,19-21,26H,6,8-9,11-12,25H2,1-2H3/t13-,15+,16-,17-,19-,20?,21-/m0/s1
InChIKeyCHTWMYKEBYDYIY-MHZWBOMTSA-N
XLogP-0.22
TPSA139.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N,N-dimethylbenzenesulfonamide
CID 70932802
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(3-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998027
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N,N-dimethylbenzamide
CID 70932797
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-1-(4-methylphenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642981
4-[(1S)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(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]ethyl]benzamide
CID 59143139
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-1-(4-isocyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143248
3-[(1S)-1-[(1R,4R)-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]ethyl]benzamide
CID 58253301
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140511173
4-[(1R)-1-[(1R,4R)-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]ethyl]benzamide
CID 58253414
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998228
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
3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70932506

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide (CID 70932801) is 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc([C@H](C)N2C(=O)[C@@H]3C[C@H]2CN3C[C@H](N)C(=O)N2C3C[C@H]3C[C@H]2C#N)c1.
What is the InChIKey of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is CHTWMYKEBYDYIY-MHZWBOMTSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-13(14-4-3-5-18(7-14)34(32,33)26-2)28-17-9-21(23(28)31)27(11-17)12-19(25)22(30)29-16(10-24)6-15-8-20(15)29/h3-5,7,13,15-17,19-21,26H,6,8-9,11-12,25H2,1-2H3/t13-,15+,16-,17-,19-,20?,21-/m0/s1.
What are the key properties of 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide?
3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 486.60 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(1S,4S)-5-[(2S)-2-amino-3-[(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]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70932801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).