[(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C42H54N6O7S2 — CID 169422845

About [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 169422845) has the molecular formula C42H54N6O7S2 and a molecular weight of 819.06 g/mol. Its IUPAC name is [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 169422845
• Molecular Formula: C42H54N6O7S2
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.35
• IUPAC Name: [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: O=C1CCC2C(N1)C(O)CCC2[C@@H](O)CNCc1cc2nnn(CCCN3CCC4(CC3)C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CO4)c2c2c1CCC2
• InChI: InChI=1S/C42H54N6O7S2/c49-33-11-9-29(30-10-12-37(51)44-38(30)33)34(50)24-43-23-26-21-32-39(31-6-1-5-28(26)31)48(46-45-32)16-4-15-47-17-13-41(14-18-47)22-27(25-54-41)55-40(52)42(53,35-7-2-19-56-35)36-8-3-20-57-36/h2-3,7-8,19-21,27,29-30,33-34,38,43,49-50,53H,1,4-6,9-18,22-25H2,(H,44,51)/t27-,29?,30?,33?,34-,38?/m0/s1
• InChIKey: RVBPGYNKSZTGDN-JCLXWMHXSA-N
• XLogP: 3.65
• TPSA: 171.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 169422845) is [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C1CCC2C(N1)C(O)CCC2[C@@H](O)CNCc1cc2nnn(CCCN3CCC4(CC3)C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)CO4)c2c2c1CCC2.

What is the InChIKey of [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is RVBPGYNKSZTGDN-JCLXWMHXSA-N. The full InChI is InChI=1S/C42H54N6O7S2/c49-33-11-9-29(30-10-12-37(51)44-38(30)33)34(50)24-43-23-26-21-32-39(31-6-1-5-28(26)31)48(46-45-32)16-4-15-47-17-13-41(14-18-47)22-27(25-54-41)55-40(52)42(53,35-7-2-19-56-35)36-8-3-20-57-36/h2-3,7-8,19-21,27,29-30,33-34,38,43,49-50,53H,1,4-6,9-18,22-25H2,(H,44,51)/t27-,29?,30?,33?,34-,38?/m0/s1.

What are the key properties of [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 819.06 g/mol, XLogP of 3.65, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-8-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl]propyl]-1-oxa-8-azaspiro[4.5]decan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 169422845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).