(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C40H51N3O5 — CID 6703701

About (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6703701) has the molecular formula C40H51N3O5 and a molecular weight of 653.86 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6703701
• Molecular Formula: C40H51N3O5
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.38
• IUPAC Name: (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• 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(CNC(=O)c3ccccc3)cc2)O1
• InChI: InChI=1S/C40H51N3O5/c1-40(2,3)42-38(46)35-22-21-29-9-7-8-12-34(29)43(35)25-33-23-36(30-17-15-28(26-44)16-18-30)48-39(47-33)32-19-13-27(14-20-32)24-41-37(45)31-10-5-4-6-11-31/h4-6,10-11,13-20,29,33-36,39,44H,7-9,12,21-26H2,1-3H3,(H,41,45)(H,42,46)/t29-,33-,34-,35-,36+,39+/m1/s1
• InChIKey: JJGNPWYUASJZIL-HLQCXHRESA-N
• XLogP: 6.59
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6703701) is (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide 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(CNC(=O)c3ccccc3)cc2)O1.

What is the InChIKey of (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is JJGNPWYUASJZIL-HLQCXHRESA-N. The full InChI is InChI=1S/C40H51N3O5/c1-40(2,3)42-38(46)35-22-21-29-9-7-8-12-34(29)43(35)25-33-23-36(30-17-15-28(26-44)16-18-30)48-39(47-33)32-19-13-27(14-20-32)24-41-37(45)31-10-5-4-6-11-31/h4-6,10-11,13-20,29,33-36,39,44H,7-9,12,21-26H2,1-3H3,(H,41,45)(H,42,46)/t29-,33-,34-,35-,36+,39+/m1/s1.

What are the key properties of (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 653.86 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6703701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).