methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

C43H56N4O7 — CID 5233844

IUPACmethyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C43H56N4O7/c1-43(2,3)46-39(49)37-22-21-30-13-8-9-16-36(30)47(37)26-34-25-38(31-19-17-29(27-48)18-20-31)54-41(53-34)32-14-10-15-33(24-32)44-42(51)45-35(40(50)52-4)23-28-11-6-5-7-12-28/h5-7,10-12,14-15,17-20,24,30,34-38,41,48H,8-9,13,16,21-23,25-27H2,1-4H3,(H,46,49)(H2,44,45,51)
InChIKeyFBDULLXGMWMUNL-UHFFFAOYSA-N
MW740.94 g/mol
LogP6.57
Rot. Bonds11

About methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate

methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 5233844) has the molecular formula C43H56N4O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID5233844
Molecular FormulaC43H56N4O7
Molecular Weight740.94 g/mol
Exact Mass740.41
IUPAC Namemethyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)CC(c3ccc(CO)cc3)O2)c1
InChIInChI=1S/C43H56N4O7/c1-43(2,3)46-39(49)37-22-21-30-13-8-9-16-36(30)47(37)26-34-25-38(31-19-17-29(27-48)18-20-31)54-41(53-34)32-14-10-15-33(24-32)44-42(51)45-35(40(50)52-4)23-28-11-6-5-7-12-28/h5-7,10-12,14-15,17-20,24,30,34-38,41,48H,8-9,13,16,21-23,25-27H2,1-4H3,(H,46,49)(H2,44,45,51)
InChIKeyFBDULLXGMWMUNL-UHFFFAOYSA-N
XLogP6.57
TPSA138.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.94
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-[3-[(2R,4R,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]-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6703782
methyl (2S)-2-[[3-[(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]carbamoylamino]-3-phenylpropanoate
CID 6692687
1-[[2-[3-(benzenesulfonamido)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 5012631
N-[3-[(2S,4S,6R)-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]-1,3-dioxan-2-yl]phenyl]-N'-(2-aminophenyl)heptanediamide
CID 6679246
N-[3-[(2S,4S,6R)-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]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6698189
(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
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[3-[3-(benzenesulfonamidomethyl)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 6703769
(2R,4aR,8aR)-N-tert-butyl-1-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-[3-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
CID 6703766
methyl (2S)-2-[[3-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate
CID 6702814
(2R,4aR,8aR)-1-[[(2R,4R,6S)-2-[4-(benzamidomethyl)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 6703701
benzyl N-[1-[3-[(2R,4R,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]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 6703690
(2R,4aR,8aR)-1-[[(2S,4S,6R)-2-[3-[3-[(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 6698288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate (CID 5233844) is methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CN3C(C(=O)NC(C)(C)C)CCC4CCCCC43)CC(c3ccc(CO)cc3)O2)c1.
What is the InChIKey of methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is FBDULLXGMWMUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N4O7/c1-43(2,3)46-39(49)37-22-21-30-13-8-9-16-36(30)47(37)26-34-25-38(31-19-17-29(27-48)18-20-31)54-41(53-34)32-14-10-15-33(24-32)44-42(51)45-35(40(50)52-4)23-28-11-6-5-7-12-28/h5-7,10-12,14-15,17-20,24,30,34-38,41,48H,8-9,13,16,21-23,25-27H2,1-4H3,(H,46,49)(H2,44,45,51).
What are the key properties of methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate?
methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 740.94 g/mol, XLogP of 6.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-[[2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 5233844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).