(1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C25H39FN4O3S2 — CID 11959137

About (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 11959137) has the molecular formula C25H39FN4O3S2 and a molecular weight of 526.74 g/mol. Its IUPAC name is (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
• PubChem CID: 11959137
• Molecular Formula: C25H39FN4O3S2
• Molecular Weight: 526.74 g/mol
• Exact Mass: 526.24
• IUPAC Name: (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
• SMILES: COCNC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(F)cc1)N2CCCN(CCS)CC(=O)NCCS
• InChI: InChI=1S/C25H39FN4O3S2/c1-33-17-28-25(32)24-21(18-3-5-19(26)6-4-18)15-20-7-8-22(24)30(20)11-2-10-29(12-14-35)16-23(31)27-9-13-34/h3-6,20-22,24,34-35H,2,7-17H2,1H3,(H,27,31)(H,28,32)/t20?,21-,22+,24-/m0/s1
• InChIKey: RICSBYPKEDIEJZ-IFBIMPTNSA-N
• XLogP: 2.15
• TPSA: 73.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The IUPAC name of (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 11959137) is (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

What is the SMILES notation for (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The canonical SMILES for (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is COCNC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(F)cc1)N2CCCN(CCS)CC(=O)NCCS.

What is the InChIKey of (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

The InChIKey is RICSBYPKEDIEJZ-IFBIMPTNSA-N. The full InChI is InChI=1S/C25H39FN4O3S2/c1-33-17-28-25(32)24-21(18-3-5-19(26)6-4-18)15-20-7-8-22(24)30(20)11-2-10-29(12-14-35)16-23(31)27-9-13-34/h3-6,20-22,24,34-35H,2,7-17H2,1H3,(H,27,31)(H,28,32)/t20?,21-,22+,24-/m0/s1.

What are the key properties of (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?

(1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 526.74 g/mol, XLogP of 2.15, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-3-(4-fluorophenyl)-N-(methoxymethyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 11959137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).