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

C51H68N4O5 — CID 6692758

About (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6692758) has the molecular formula C51H68N4O5 and a molecular weight of 817.13 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6692758
• Molecular Formula: C51H68N4O5
• Molecular Weight: 817.13 g/mol
• Exact Mass: 816.52
• IUPAC Name: (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C51H68N4O5/c1-32-45(30-55-43-12-8-6-9-38(43)21-22-44(55)47(57)53-50(2,3)4)59-48(60-46(32)39-15-13-33(31-56)14-16-39)40-19-17-37(18-20-40)42-11-7-5-10-41(42)29-52-49(58)54-51-26-34-23-35(27-51)25-36(24-34)28-51/h5,7,10-11,13-20,32,34-36,38,43-46,48,56H,6,8-9,12,21-31H2,1-4H3,(H,53,57)(H2,52,54,58)/t32-,34?,35?,36?,38-,43-,44-,45+,46+,48+,51?/m1/s1
• InChIKey: FERMLMUNKLEEMR-GKKAOQTQSA-N
• XLogP: 9.34
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.13
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6692758) is (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is C[C@@H]1[C@H](CN2[C@@H](C(=O)NC(C)(C)C)CC[C@H]3CCCC[C@H]32)O[C@H](c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O[C@@H]1c1ccc(CO)cc1.

What is the InChIKey of (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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 FERMLMUNKLEEMR-GKKAOQTQSA-N. The full InChI is InChI=1S/C51H68N4O5/c1-32-45(30-55-43-12-8-6-9-38(43)21-22-44(55)47(57)53-50(2,3)4)59-48(60-46(32)39-15-13-33(31-56)14-16-39)40-19-17-37(18-20-40)42-11-7-5-10-41(42)29-52-49(58)54-51-26-34-23-35(27-51)25-36(24-34)28-51/h5,7,10-11,13-20,32,34-36,38,43-46,48,56H,6,8-9,12,21-31H2,1-4H3,(H,53,57)(H2,52,54,58)/t32-,34?,35?,36?,38-,43-,44-,45+,46+,48+,51?/m1/s1.

What are the key properties of (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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 817.13 g/mol, XLogP of 9.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-1-[[(2R,4R,5S,6S)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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 6692758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).