8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

C40H57N3O7 — CID 6679259

About 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid

8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (PubChem CID 6679259) has the molecular formula C40H57N3O7 and a molecular weight of 691.91 g/mol. Its IUPAC name is 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• PubChem CID: 6679259
• Molecular Formula: C40H57N3O7
• Molecular Weight: 691.91 g/mol
• Exact Mass: 691.42
• IUPAC Name: 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid
• SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCCC(=O)O)cc2)O1
• InChI: InChI=1S/C40H57N3O7/c1-40(2,3)42-38(48)34-23-20-28-10-8-9-11-33(28)43(34)25-32-24-35(29-16-14-27(26-44)15-17-29)50-39(49-32)30-18-21-31(22-19-30)41-36(45)12-6-4-5-7-13-37(46)47/h14-19,21-22,28,32-35,39,44H,4-13,20,23-26H2,1-3H3,(H,41,45)(H,42,48)(H,46,47)/t28-,32+,33-,34-,35-,39-/m1/s1
• InChIKey: PEWDHWSBVLLWPG-SYPKVWHZSA-N
• XLogP: 7.03
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.91
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The IUPAC name of 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid (CID 6679259) is 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The canonical SMILES for 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCCCCC(=O)O)cc2)O1.

What is the InChIKey of 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

The InChIKey is PEWDHWSBVLLWPG-SYPKVWHZSA-N. The full InChI is InChI=1S/C40H57N3O7/c1-40(2,3)42-38(48)34-23-20-28-10-8-9-11-33(28)43(34)25-32-24-35(29-16-14-27(26-44)15-17-29)50-39(49-32)30-18-21-31(22-19-30)41-36(45)12-6-4-5-7-13-37(46)47/h14-19,21-22,28,32-35,39,44H,4-13,20,23-26H2,1-3H3,(H,41,45)(H,42,48)(H,46,47)/t28-,32+,33-,34-,35-,39-/m1/s1.

What are the key properties of 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid?

8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid has a molecular weight of 691.91 g/mol, XLogP of 7.03, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(2S,4S,6R)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-8-oxooctanoic acid is sourced from PubChem (CID 6679259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).