N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide

C26H31N3O8 — CID 163571575

IUPACN-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(CNC(=O)CC(N)CN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H31N3O8/c1-33-20-3-12(4-21(34-2)25(20)31)23-15-7-19-18(36-11-37-19)6-14(15)16(17-10-35-26(32)24(17)23)9-29-22(30)5-13(28)8-27/h3-4,6-7,13,16-17,23-24,31H,5,8-11,27-28H2,1-2H3,(H,29,30)/t13?,16?,17-,23-,24+/m1/s1
InChIKeyFZUCRZWQHCZMHH-PSEHNKMCSA-N
MW513.55 g/mol
LogP0.95
Rot. Bonds8

About N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide

N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide (PubChem CID 163571575) has the molecular formula C26H31N3O8 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide.

Molecular Properties

Compound NameN-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide
PubChem CID163571575
Molecular FormulaC26H31N3O8
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC NameN-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3C(CNC(=O)CC(N)CN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H31N3O8/c1-33-20-3-12(4-21(34-2)25(20)31)23-15-7-19-18(36-11-37-19)6-14(15)16(17-10-35-26(32)24(17)23)9-29-22(30)5-13(28)8-27/h3-4,6-7,13,16-17,23-24,31H,5,8-11,27-28H2,1-2H3,(H,29,30)/t13?,16?,17-,23-,24+/m1/s1
InChIKeyFZUCRZWQHCZMHH-PSEHNKMCSA-N
XLogP0.95
TPSA164.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide with MolForge

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Related Compounds

2-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]butanamide
CID 143943759
2-[(5R,5aR,9S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-N-(pyridin-4-ylmethyl)acetamide;hydrochloride
CID 45260154
(5R,5aR,9S)-9-[3-(dimethylamino)propyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
CID 45264396
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5R,5aR,9S)-9-[2-[dimethylamino(methyl)amino]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one;hydrochloride
CID 45264366
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
(5S,5aS,8aR,9R)-5-(dimethylsulfamoylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxole
CID 11752503
N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
CID 59566134

Frequently Asked Questions

What is the IUPAC name of N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide?
The IUPAC name of N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide (CID 163571575) is N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide.
What is the SMILES notation for N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide?
The canonical SMILES for N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide is COc1cc([C@@H]2c3cc4c(cc3C(CNC(=O)CC(N)CN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide?
The InChIKey is FZUCRZWQHCZMHH-PSEHNKMCSA-N. The full InChI is InChI=1S/C26H31N3O8/c1-33-20-3-12(4-21(34-2)25(20)31)23-15-7-19-18(36-11-37-19)6-14(15)16(17-10-35-26(32)24(17)23)9-29-22(30)5-13(28)8-27/h3-4,6-7,13,16-17,23-24,31H,5,8-11,27-28H2,1-2H3,(H,29,30)/t13?,16?,17-,23-,24+/m1/s1.
What are the key properties of N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide?
N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide has a molecular weight of 513.55 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]methyl]-3,4-diaminobutanamide is sourced from PubChem (CID 163571575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).