(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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

C47H58N4O5 — CID 6698245

About (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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 6698245) has the molecular formula C47H58N4O5 and a molecular weight of 759.00 g/mol. Its IUPAC name is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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: 6698245
• Molecular Formula: C47H58N4O5
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.44
• IUPAC Name: (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C47H58N4O5/c1-47(2,3)50-44(53)42-25-24-36-13-7-8-15-41(36)51(42)30-40-27-43(37-18-16-33(31-52)17-19-37)56-45(55-40)38-22-20-35(21-23-38)39-14-9-12-34(26-39)29-49-46(54)48-28-32-10-5-4-6-11-32/h4-6,9-12,14,16-23,26,36,40-43,45,52H,7-8,13,15,24-25,27-31H2,1-3H3,(H,50,53)(H2,48,49,54)/t36-,40+,41-,42-,43-,45-/m1/s1
• InChIKey: RHSQBSBVECTKSF-KRKYIZAOSA-N
• XLogP: 8.33
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	8.33
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-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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 6698245) is (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O1.

What is the InChIKey of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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 RHSQBSBVECTKSF-KRKYIZAOSA-N. The full InChI is InChI=1S/C47H58N4O5/c1-47(2,3)50-44(53)42-25-24-36-13-7-8-15-41(36)51(42)30-40-27-43(37-18-16-33(31-52)17-19-37)56-45(55-40)38-22-20-35(21-23-38)39-14-9-12-34(26-39)29-49-46(54)48-28-32-10-5-4-6-11-32/h4-6,9-12,14,16-23,26,36,40-43,45,52H,7-8,13,15,24-25,27-31H2,1-3H3,(H,50,53)(H2,48,49,54)/t36-,40+,41-,42-,43-,45-/m1/s1.

What are the key properties of (2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[4-[3-[(benzylcarbamoylamino)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-[3-[(benzylcarbamoylamino)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 759.00 g/mol, XLogP of 8.33, 11 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-[3-[(benzylcarbamoylamino)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 6698245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).