ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

C45H60N4O7 — CID 6692755

About ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 6692755) has the molecular formula C45H60N4O7 and a molecular weight of 769.00 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• PubChem CID: 6692755
• Molecular Formula: C45H60N4O7
• Molecular Weight: 769.00 g/mol
• Exact Mass: 768.45
• IUPAC Name: ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C45H60N4O7/c1-6-54-40(51)26-47-44(53)46-25-35-12-7-9-13-36(35)31-19-21-34(22-20-31)43-55-39(29(2)41(56-43)33-17-15-30(28-50)16-18-33)27-49-37-14-10-8-11-32(37)23-24-38(49)42(52)48-45(3,4)5/h7,9,12-13,15-22,29,32,37-39,41,43,50H,6,8,10-11,14,23-28H2,1-5H3,(H,48,52)(H2,46,47,53)/t29-,32-,37-,38-,39+,41+,43+/m1/s1
• InChIKey: WVCXJYPOHKWENZ-POJLMEBTSA-N
• XLogP: 6.94
• TPSA: 138.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.00
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The IUPAC name of ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 6692755) is ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate.

What is the SMILES notation for ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The canonical SMILES for ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3[C@@H](C(=O)NC(C)(C)C)CC[C@H]4CCCC[C@H]43)[C@@H](C)[C@@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

The InChIKey is WVCXJYPOHKWENZ-POJLMEBTSA-N. The full InChI is InChI=1S/C45H60N4O7/c1-6-54-40(51)26-47-44(53)46-25-35-12-7-9-13-36(35)31-19-21-34(22-20-31)43-55-39(29(2)41(56-43)33-17-15-30(28-50)16-18-33)27-49-37-14-10-8-11-32(37)23-24-38(49)42(52)48-45(3,4)5/h7,9,12-13,15-22,29,32,37-39,41,43,50H,6,8,10-11,14,23-28H2,1-5H3,(H,48,52)(H2,46,47,53)/t29-,32-,37-,38-,39+,41+,43+/m1/s1.

What are the key properties of ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate?

ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 769.00 g/mol, XLogP of 6.94, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[4-[(2R,4R,5S,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 6692755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).