(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane

C24H28N5O4S- — CID 70642191

IUPAC(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H]1CCc2cc(NS(=O)[O-])ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H29N5O4S/c1-13(23(30)28-17(10-25)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(26-34(32)33)3-4-19(14)20/h3-4,6,13,15,17-18,20-22,26H,2,5,7-9,11-12H2,1H3,(H,32,33)/p-1/t13-,15+,17-,18-,20-,21?,22-/m0/s1
InChIKeyUVAIQTFTGMNMFJ-SXSXSHCZSA-M
MW482.59 g/mol
LogP1.31
Rot. Bonds6

About (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70642191) has the molecular formula C24H28N5O4S- and a molecular weight of 482.59 g/mol. Its IUPAC name is (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID70642191
Molecular FormulaC24H28N5O4S-
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H]1CCc2cc(NS(=O)[O-])ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H29N5O4S/c1-13(23(30)28-17(10-25)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(26-34(32)33)3-4-19(14)20/h3-4,6,13,15,17-18,20-22,26H,2,5,7-9,11-12H2,1H3,(H,32,33)/p-1/t13-,15+,17-,18-,20-,21?,22-/m0/s1
InChIKeyUVAIQTFTGMNMFJ-SXSXSHCZSA-M
XLogP1.31
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 70642191) is (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane is C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@H]1CCc2cc(NS(=O)[O-])ccc21)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is UVAIQTFTGMNMFJ-SXSXSHCZSA-M. The full InChI is InChI=1S/C24H29N5O4S/c1-13(23(30)28-17(10-25)7-15-8-21(15)28)11-27-12-18-9-22(27)24(31)29(18)20-5-2-14-6-16(26-34(32)33)3-4-19(14)20/h3-4,6,13,15,17-18,20-22,26H,2,5,7-9,11-12H2,1H3,(H,32,33)/p-1/t13-,15+,17-,18-,20-,21?,22-/m0/s1.
What are the key properties of (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 482.59 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70642191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).