(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C27H33FN4O2 — CID 70642172

IUPAC(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCCC1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C27H33FN4O2/c1-16(26(33)31-21(13-29)10-19-11-23(19)31)14-30-15-22-12-24(30)27(34)32(22)25(17-4-2-3-5-17)18-6-8-20(28)9-7-18/h6-9,16-17,19,21-25H,2-5,10-12,14-15H2,1H3/t16-,19+,21-,22-,23?,24-,25-/m0/s1
InChIKeyPMSZTIAHODLPPQ-ATQHONCBSA-N
MW464.59 g/mol
LogP3.49
Rot. Bonds6

About (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70642172) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70642172
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCCC1)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C27H33FN4O2/c1-16(26(33)31-21(13-29)10-19-11-23(19)31)14-30-15-22-12-24(30)27(34)32(22)25(17-4-2-3-5-17)18-6-8-20(28)9-7-18/h6-9,16-17,19,21-25H,2-5,10-12,14-15H2,1H3/t16-,19+,21-,22-,23?,24-,25-/m0/s1
InChIKeyPMSZTIAHODLPPQ-ATQHONCBSA-N
XLogP3.49
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70642172) is (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CCCC1)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is PMSZTIAHODLPPQ-ATQHONCBSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-16(26(33)31-21(13-29)10-19-11-23(19)31)14-30-15-22-12-24(30)27(34)32(22)25(17-4-2-3-5-17)18-6-8-20(28)9-7-18/h6-9,16-17,19,21-25H,2-5,10-12,14-15H2,1H3/t16-,19+,21-,22-,23?,24-,25-/m0/s1.
What are the key properties of (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 464.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70642172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).