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

C42H56N4O5 — CID 6698240

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

(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 6698240) has the molecular formula C42H56N4O5 and a molecular weight of 696.93 g/mol. Its IUPAC name is (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 6698240
• Molecular Formula: C42H56N4O5
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.43
• IUPAC Name: (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CCNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4[C@@H](C(=O)NC(C)(C)C)CC[C@H]5CCCC[C@H]54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C42H56N4O5/c1-5-43-41(49)44-25-29-9-8-11-34(23-29)30-17-19-33(20-18-30)40-50-35(24-38(51-40)32-15-13-28(27-47)14-16-32)26-46-36-12-7-6-10-31(36)21-22-37(46)39(48)45-42(2,3)4/h8-9,11,13-20,23,31,35-38,40,47H,5-7,10,12,21-22,24-27H2,1-4H3,(H,45,48)(H2,43,44,49)/t31-,35+,36-,37-,38-,40-/m1/s1
• InChIKey: ORQVMWSLXUINSS-XGQZSOMISA-N
• XLogP: 7.15
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 6698240) is (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

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

The canonical SMILES for (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CCNC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4[C@@H](C(=O)NC(C)(C)C)CC[C@H]5CCCC[C@H]54)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is ORQVMWSLXUINSS-XGQZSOMISA-N. The full InChI is InChI=1S/C42H56N4O5/c1-5-43-41(49)44-25-29-9-8-11-34(23-29)30-17-19-33(20-18-30)40-50-35(24-38(51-40)32-15-13-28(27-47)14-16-32)26-46-36-12-7-6-10-31(36)21-22-37(46)39(48)45-42(2,3)4/h8-9,11,13-20,23,31,35-38,40,47H,5-7,10,12,21-22,24-27H2,1-4H3,(H,45,48)(H2,43,44,49)/t31-,35+,36-,37-,38-,40-/m1/s1.

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

(2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 696.93 g/mol, XLogP of 7.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,8aR)-N-tert-butyl-1-[[(2S,4S,6R)-2-[4-[3-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 6698240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).