(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

C25H30FN5O2 — CID 70643066

IUPAC(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
SMILESN#C[C@@H]1CC2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C25H30FN5O2/c26-17-6-4-15(5-7-17)23(14-2-1-3-14)31-19-10-22(25(31)33)29(12-19)13-20(28)24(32)30-18(11-27)8-16-9-21(16)30/h4-7,14,16,18-23H,1-3,8-10,12-13,28H2/t16?,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyJGLUKSNMPSMHJG-YFVDLKFTSA-N
MW451.55 g/mol
LogP1.79
Rot. Bonds6

About (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

(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 (PubChem CID 70643066) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70643066
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name(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
SMILESN#C[C@@H]1CC2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C25H30FN5O2/c26-17-6-4-15(5-7-17)23(14-2-1-3-14)31-19-10-22(25(31)33)29(12-19)13-20(28)24(32)30-18(11-27)8-16-9-21(16)30/h4-7,14,16,18-23H,1-3,8-10,12-13,28H2/t16?,18-,19-,20-,21-,22-,23-/m0/s1
InChIKeyJGLUKSNMPSMHJG-YFVDLKFTSA-N
XLogP1.79
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@@H]1CC2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCC1.
What is the InChIKey of (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?
The InChIKey is JGLUKSNMPSMHJG-YFVDLKFTSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-17-6-4-15(5-7-17)23(14-2-1-3-14)31-19-10-22(25(31)33)29(12-19)13-20(28)24(32)30-18(11-27)8-16-9-21(16)30/h4-7,14,16,18-23H,1-3,8-10,12-13,28H2/t16?,18-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 451.55 g/mol, XLogP of 1.79, 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-[(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 is sourced from PubChem (CID 70643066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).