(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

About (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

(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 (PubChem CID 59143248) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	59143248
Molecular Formula	C23H26N6O2
Molecular Weight	418.50 g/mol
Exact Mass	418.21
IUPAC Name	(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
SMILES	[C-]#[N+]c1ccc([C@H](C)N2C(=O)[C@H]3C[C@@H]2CN3C[C@H](N)C(=O)N2C3C[C@H]3C[C@H]2C#N)cc1
InChI	InChI=1S/C23H26N6O2/c1-13(14-3-5-16(26-2)6-4-14)28-18-9-21(23(28)31)27(11-18)12-19(25)22(30)29-17(10-24)7-15-8-20(15)29/h3-6,13,15,17-21H,7-9,11-12,25H2,1H3/t13-,15+,17-,18+,19-,20?,21+/m0/s1
InChIKey	WLBAXBKXVMOCIQ-OCPBCTPOSA-N
XLogP	1.42
TPSA	98.03 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1ccc([C@H](C)N2C(=O)[C@H]3C[C@@H]2CN3C[C@H](N)C(=O)N2C3C[C@H]3C[C@H]2C#N)cc1.

What is the InChIKey of (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?

The InChIKey is WLBAXBKXVMOCIQ-OCPBCTPOSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-13(14-3-5-16(26-2)6-4-14)28-18-9-21(23(28)31)27(11-18)12-19(25)22(30)29-17(10-24)7-15-8-20(15)29/h3-6,13,15,17-21H,7-9,11-12,25H2,1H3/t13-,15+,17-,18+,19-,20?,21+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 418.50 g/mol, XLogP of 1.42, 5 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)-1-(4-isocyanophenyl)ethyl]-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 59143248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).