(1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane

C23H28N5O4S- — CID 70642073

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

(1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70642073) has the molecular formula C23H28N5O4S- and a molecular weight of 470.58 g/mol. Its IUPAC name is (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
• PubChem CID: 70642073
• Molecular Formula: C23H28N5O4S-
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.19
• IUPAC Name: (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
• SMILES: C[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(NS(=O)[O-])ccc21)C(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C23H29N5O4S/c1-14(22(29)27-8-2-3-17(27)11-24)12-26-13-18-10-21(26)23(30)28(18)20-7-4-15-9-16(25-33(31)32)5-6-19(15)20/h5-6,9,14,17-18,20-21,25H,2-4,7-8,10,12-13H2,1H3,(H,31,32)/p-1/t14-,17-,18-,20+,21-/m0/s1
• InChIKey: UEHVZXXGHSIEJK-FFQWIGKUSA-M
• XLogP: 1.32
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 70642073) is (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-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)N1CCC[C@H]1C#N.

What is the InChIKey of (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?

The InChIKey is UEHVZXXGHSIEJK-FFQWIGKUSA-M. The full InChI is InChI=1S/C23H29N5O4S/c1-14(22(29)27-8-2-3-17(27)11-24)12-26-13-18-10-21(26)23(30)28(18)20-7-4-15-9-16(25-33(31)32)5-6-19(15)20/h5-6,9,14,17-18,20-21,25H,2-4,7-8,10,12-13H2,1H3,(H,31,32)/p-1/t14-,17-,18-,20+,21-/m0/s1.

What are the key properties of (1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?

(1S,4S)-5-[(2S)-3-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 470.58 g/mol, XLogP of 1.32, 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-[(2S)-2-cyanopyrrolidin-1-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinatoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70642073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).