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

C22H28N6O4S — CID 70642957

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

(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 70642957) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
• PubChem CID: 70642957
• Molecular Formula: C22H28N6O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.19
• IUPAC Name: (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
• SMILES: N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(NS(=O)O)ccc21
• InChI: InChI=1S/C22H28N6O4S/c23-10-15-2-1-7-27(15)21(29)18(24)12-26-11-16-9-20(26)22(30)28(16)19-6-3-13-8-14(25-33(31)32)4-5-17(13)19/h4-5,8,15-16,18-20,25H,1-3,6-7,9,11-12,24H2,(H,31,32)/t15-,16-,18-,19+,20-/m0/s1
• InChIKey: OTQQBMYFNHXUEW-HNULKUCHSA-N
• XLogP: 0.35
• TPSA: 143.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
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)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?

The IUPAC name of (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 70642957) is (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane.

What is the SMILES notation for (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane?

The canonical SMILES for (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane is N#C[C@@H]1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@@H]1CCc2cc(NS(=O)O)ccc21.

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

The InChIKey is OTQQBMYFNHXUEW-HNULKUCHSA-N. The full InChI is InChI=1S/C22H28N6O4S/c23-10-15-2-1-7-27(15)21(29)18(24)12-26-11-16-9-20(26)22(30)28(16)19-6-3-13-8-14(25-33(31)32)4-5-17(13)19/h4-5,8,15-16,18-20,25H,1-3,6-7,9,11-12,24H2,(H,31,32)/t15-,16-,18-,19+,20-/m0/s1.

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

(1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 472.57 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1R)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 70642957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).