(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

C24H30FN5O2 — CID 70643061

IUPAC(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
SMILESCC(C)[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C24H30FN5O2/c1-13(2)22(14-3-5-16(25)6-4-14)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,7-9,11-12,27H2,1-2H3/t15?,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyFPUDNNNDUNSGRY-NEJNRWDJSA-N
MW439.54 g/mol
LogP1.65
Rot. Bonds6

About (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

(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 (PubChem CID 70643061) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70643061
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name(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
SMILESCC(C)[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C24H30FN5O2/c1-13(2)22(14-3-5-16(25)6-4-14)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,7-9,11-12,27H2,1-2H3/t15?,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyFPUDNNNDUNSGRY-NEJNRWDJSA-N
XLogP1.65
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(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
2-[2-amino-3-[(4S)-5-[1-(4-fluorophenyl)-2-methylpropyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;methanol
CID 143319397
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is FPUDNNNDUNSGRY-NEJNRWDJSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-13(2)22(14-3-5-16(25)6-4-14)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,7-9,11-12,27H2,1-2H3/t15?,17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.54 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70643061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).