(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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

C50H66N4O5 — CID 6698266

About (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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 6698266) has the molecular formula C50H66N4O5 and a molecular weight of 803.10 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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: 6698266
• Molecular Formula: C50H66N4O5
• Molecular Weight: 803.10 g/mol
• Exact Mass: 802.50
• IUPAC Name: (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1
• InChI: InChI=1S/C50H66N4O5/c1-49(2,3)52-46(56)44-21-20-37-8-5-7-11-43(37)54(44)30-41-25-45(38-14-12-32(31-55)13-15-38)59-47(58-41)39-18-16-36(17-19-39)42-10-6-4-9-40(42)29-51-48(57)53-50-26-33-22-34(27-50)24-35(23-33)28-50/h4,6,9-10,12-19,33-35,37,41,43-45,47,55H,5,7-8,11,20-31H2,1-3H3,(H,52,56)(H2,51,53,57)/t33?,34?,35?,37-,41+,43-,44-,45-,47-,50?/m1/s1
• InChIKey: BOVGWKOHFDIXKV-RKYASZPPSA-N
• XLogP: 9.10
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.10
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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 6698266) is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1.

What is the InChIKey of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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 BOVGWKOHFDIXKV-RKYASZPPSA-N. The full InChI is InChI=1S/C50H66N4O5/c1-49(2,3)52-46(56)44-21-20-37-8-5-7-11-43(37)54(44)30-41-25-45(38-14-12-32(31-55)13-15-38)59-47(58-41)39-18-16-36(17-19-39)42-10-6-4-9-40(42)29-51-48(57)53-50-26-33-22-34(27-50)24-35(23-33)28-50/h4,6,9-10,12-19,33-35,37,41,43-45,47,55H,5,7-8,11,20-31H2,1-3H3,(H,52,56)(H2,51,53,57)/t33?,34?,35?,37-,41+,43-,44-,45-,47-,50?/m1/s1.

What are the key properties of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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 803.10 g/mol, XLogP of 9.10, 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-[[(2S,4S,6R)-2-[4-[2-[(1-adamantylcarbamoylamino)methyl]phenyl]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 6698266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).