N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide

C53H68N2O7 — CID 158199303

About N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide

N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide (PubChem CID 158199303) has the molecular formula C53H68N2O7 and a molecular weight of 845.13 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide
• PubChem CID: 158199303
• Molecular Formula: C53H68N2O7
• Molecular Weight: 845.13 g/mol
• Exact Mass: 844.50
• IUPAC Name: N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide
• SMILES: Cc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](C)[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1Cc1ccc(CCCC(=O)CC2(C(=O)NCCN(C)C)CCCC2)cc1
• InChI: InChI=1S/C53H68N2O7/c1-38-22-27-45(33-44(38)32-41-25-23-40(24-26-41)20-15-21-46(56)34-51(28-13-14-29-51)49(57)54-30-31-55(5)6)53-48(60-36-43-18-11-8-12-19-43)47(59-35-42-16-9-7-10-17-42)39(2)52(62-53,37-61-53)50(3,4)58/h7-12,16-19,22-27,33,39,47-48,58H,13-15,20-21,28-32,34-37H2,1-6H3,(H,54,57)/t39-,47-,48+,52-,53-/m0/s1
• InChIKey: GASTZLAYLLRGPY-QWPIDIDQSA-N
• XLogP: 8.64
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.13
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide (CID 158199303) is N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide is Cc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](C)[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1Cc1ccc(CCCC(=O)CC2(C(=O)NCCN(C)C)CCCC2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide?

The InChIKey is GASTZLAYLLRGPY-QWPIDIDQSA-N. The full InChI is InChI=1S/C53H68N2O7/c1-38-22-27-45(33-44(38)32-41-25-23-40(24-26-41)20-15-21-46(56)34-51(28-13-14-29-51)49(57)54-30-31-55(5)6)53-48(60-36-43-18-11-8-12-19-43)47(59-35-42-16-9-7-10-17-42)39(2)52(62-53,37-61-53)50(3,4)58/h7-12,16-19,22-27,33,39,47-48,58H,13-15,20-21,28-32,34-37H2,1-6H3,(H,54,57)/t39-,47-,48+,52-,53-/m0/s1.

What are the key properties of N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide?

N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide has a molecular weight of 845.13 g/mol, XLogP of 8.64, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 158199303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).