(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C23H26FN5O2 — CID 59143177

IUPAC(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(F)ccc21
InChIInChI=1S/C23H26FN5O2/c24-14-2-3-17-12(5-14)1-4-19(17)29-16-8-21(23(29)31)27(10-16)11-18(26)22(30)28-15(9-25)6-13-7-20(13)28/h2-3,5,13,15-16,18-21H,1,4,6-8,10-11,26H2/t13-,15+,16-,18+,19+,20?,21-/m1/s1
InChIKeyMJWJOASUEQHBJQ-QZJDWASLSA-N
MW423.49 g/mol
LogP0.94
Rot. Bonds4

About (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 59143177) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID59143177
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(F)ccc21
InChIInChI=1S/C23H26FN5O2/c24-14-2-3-17-12(5-14)1-4-19(17)29-16-8-21(23(29)31)27(10-16)11-18(26)22(30)28-15(9-25)6-13-7-20(13)28/h2-3,5,13,15-16,18-21H,1,4,6-8,10-11,26H2/t13-,15+,16-,18+,19+,20?,21-/m1/s1
InChIKeyMJWJOASUEQHBJQ-QZJDWASLSA-N
XLogP0.94
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253497
(1R)-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]-2,3-dihydro-1H-indene-5-carboxamide
CID 59143181
(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]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59143224
(1R)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 58253550
(1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143319665
(3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-5-isocyano-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90945810
(1S)-1-[(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]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 71000466
(1S,4S)-5-[(2S)-2-amino-3-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70643104
(1R)-1-[(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]-2,3-dihydro-1H-indene-5-carboxamide
CID 70642175
(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
(1R)-1-[(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]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 70642176
[(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]-2,3-dihydro-1H-inden-5-yl] formate
CID 58253599

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 59143177) is (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2CC2N1C(=O)[C@@H](N)CN1C[C@H]2C[C@@H]1C(=O)N2[C@H]1CCc2cc(F)ccc21.
What is the InChIKey of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is MJWJOASUEQHBJQ-QZJDWASLSA-N. The full InChI is InChI=1S/C23H26FN5O2/c24-14-2-3-17-12(5-14)1-4-19(17)29-16-8-21(23(29)31)27(10-16)11-18(26)22(30)28-15(9-25)6-13-7-20(13)28/h2-3,5,13,15-16,18-21H,1,4,6-8,10-11,26H2/t13-,15+,16-,18+,19+,20?,21-/m1/s1.
What are the key properties of (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 423.49 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 59143177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).