[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

C40H50N2O14 — CID 157314859

IUPAC[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](OCC(=O)c2ccc(OCCNC(=O)c3oc4ccccc4c3CN(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C40H50N2O14/c1-7-31(44)50-23-30-36(54-32(45)8-2)37(55-33(46)9-3)38(56-34(47)10-4)40(53-30)51-22-28(43)24-15-17-25(18-16-24)49-20-19-41-39(48)35-27(21-42(5)6)26-13-11-12-14-29(26)52-35/h11-18,30,36-38,40H,7-10,19-23H2,1-6H3,(H,41,48)/t30-,36+,37+,38-,40-/m1/s1
InChIKeyNAKCFSGXTYKZTE-TYJVBCFHSA-N
MW782.84 g/mol
LogP4.15
Rot. Bonds20

About [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate

[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 157314859) has the molecular formula C40H50N2O14 and a molecular weight of 782.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID157314859
Molecular FormulaC40H50N2O14
Molecular Weight782.84 g/mol
Exact Mass782.33
IUPAC Name[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](OCC(=O)c2ccc(OCCNC(=O)c3oc4ccccc4c3CN(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIInChI=1S/C40H50N2O14/c1-7-31(44)50-23-30-36(54-32(45)8-2)37(55-33(46)9-3)38(56-34(47)10-4)40(53-30)51-22-28(43)24-15-17-25(18-16-24)49-20-19-41-39(48)35-27(21-42(5)6)26-13-11-12-14-29(26)52-35/h11-18,30,36-38,40H,7-10,19-23H2,1-6H3,(H,41,48)/t30-,36+,37+,38-,40-/m1/s1
InChIKeyNAKCFSGXTYKZTE-TYJVBCFHSA-N
XLogP4.15
TPSA195.44 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.84
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate with MolForge

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Related Compounds

3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 11749858
3-[(dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide;methane
CID 159274996
3-[(dimethylamino)methyl]-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide
CID 119432397
N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-2-carboxamide
CID 89213471
N-[2-(2-carbamoyl-4-hydroxyphenoxy)ethyl]-3-[(dimethylamino)methyl]-1-benzofuran-2-carboxamide
CID 86600353
3-[[[2-(hydroxyamino)-2-oxoethyl]amino]methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
CID 87108320
3-[(dimethylamino)methyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide
CID 119427274
N-[2-[4-(hydroxycarbamothioyl)phenoxy]ethyl]-3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxamide
CID 87641117
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716
3-[(dimethylamino)methyl]-N-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 95932852
3-[(dimethylamino)methyl]-N-[(4-hydroxythian-4-yl)methyl]-1-benzofuran-2-carboxamide
CID 111484704
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate
CID 101422658

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate (CID 157314859) is [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](OCC(=O)c2ccc(OCCNC(=O)c3oc4ccccc4c3CN(C)C)cc2)[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H]1OC(=O)CC.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is NAKCFSGXTYKZTE-TYJVBCFHSA-N. The full InChI is InChI=1S/C40H50N2O14/c1-7-31(44)50-23-30-36(54-32(45)8-2)37(55-33(46)9-3)38(56-34(47)10-4)40(53-30)51-22-28(43)24-15-17-25(18-16-24)49-20-19-41-39(48)35-27(21-42(5)6)26-13-11-12-14-29(26)52-35/h11-18,30,36-38,40H,7-10,19-23H2,1-6H3,(H,41,48)/t30-,36+,37+,38-,40-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate?
[(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 782.84 g/mol, XLogP of 4.15, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[2-[4-[2-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]ethoxy]phenyl]-2-oxoethoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 157314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).