(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

C27H27F2N5O2 — CID 140511173

IUPAC(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
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N5O2/c28-18-5-1-15(2-6-18)25(16-3-7-19(29)8-4-16)34-21-11-24(27(34)36)32(13-21)14-22(31)26(35)33-20(12-30)9-17-10-23(17)33/h1-8,17,20-25H,9-11,13-14,31H2/t17-,20+,21?,22+,23+,24+/m1/s1
InChIKeyFCIGPWDQPPHXES-DUHNICDYSA-N
MW491.54 g/mol
LogP2.18
Rot. Bonds6

About (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

(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 (PubChem CID 140511173) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140511173
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(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
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N5O2/c28-18-5-1-15(2-6-18)25(16-3-7-19(29)8-4-16)34-21-11-24(27(34)36)32(13-21)14-22(31)26(35)33-20(12-30)9-17-10-23(17)33/h1-8,17,20-25H,9-11,13-14,31H2/t17-,20+,21?,22+,23+,24+/m1/s1
InChIKeyFCIGPWDQPPHXES-DUHNICDYSA-N
XLogP2.18
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143276
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643061
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998175
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643066
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143237
(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000237
(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
(2S)-1-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 140511153
(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
(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000472
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[1-(4-fluorophenyl)cyclobutyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143256
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1CC2C[C@H]1C(=O)N2C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is FCIGPWDQPPHXES-DUHNICDYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c28-18-5-1-15(2-6-18)25(16-3-7-19(29)8-4-16)34-21-11-24(27(34)36)32(13-21)14-22(31)26(35)33-20(12-30)9-17-10-23(17)33/h1-8,17,20-25H,9-11,13-14,31H2/t17-,20+,21?,22+,23+,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.54 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140511173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).