N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide

C24H29N2O8P — CID 89193573

IUPACN-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
SMILESCOC[C@@H]1C(NC(=O)CNP)c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C1C=O)OCO3
InChIInChI=1S/C24H29N2O8P/c1-30-10-16-15(9-27)22(12-4-19(31-2)24(29)20(5-12)32-3)13-6-17-18(34-11-33-17)7-14(13)23(16)26-21(28)8-25-35/h4-7,9,15-16,22-23,25,29H,8,10-11,35H2,1-3H3,(H,26,28)/t15?,16-,22?,23?/m0/s1
InChIKeySHSQAADTLOEIBS-AUGWXELQSA-N
MW504.48 g/mol
LogP1.90
Rot. Bonds9

About N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide

N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide (PubChem CID 89193573) has the molecular formula C24H29N2O8P and a molecular weight of 504.48 g/mol. Its IUPAC name is N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide.

Molecular Properties

Compound NameN-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
PubChem CID89193573
Molecular FormulaC24H29N2O8P
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC NameN-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide
SMILESCOC[C@@H]1C(NC(=O)CNP)c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C1C=O)OCO3
InChIInChI=1S/C24H29N2O8P/c1-30-10-16-15(9-27)22(12-4-19(31-2)24(29)20(5-12)32-3)13-6-17-18(34-11-33-17)7-14(13)23(16)26-21(28)8-25-35/h4-7,9,15-16,22-23,25,29H,8,10-11,35H2,1-3H3,(H,26,28)/t15?,16-,22?,23?/m0/s1
InChIKeySHSQAADTLOEIBS-AUGWXELQSA-N
XLogP1.90
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide
CID 89101771
(5R,7R,8R)-8-hydroxy-7-(methoxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbaldehyde
CID 126603546
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
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
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
CID 46178884
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide
CID 46179334
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
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]-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propanamide
CID 70920112
N-[(5S,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]-3-[2-(diethylamino)ethylamino]propanamide
CID 143943770
5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 143943790
4-[(6S,7R,8R)-6-hydrazinyl-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl]-2,6-dimethoxyphenol
CID 92557020
(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

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide?
The IUPAC name of N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide (CID 89193573) is N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide.
What is the SMILES notation for N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide?
The canonical SMILES for N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide is COC[C@@H]1C(NC(=O)CNP)c2cc3c(cc2C(c2cc(OC)c(O)c(OC)c2)C1C=O)OCO3.
What is the InChIKey of N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide?
The InChIKey is SHSQAADTLOEIBS-AUGWXELQSA-N. The full InChI is InChI=1S/C24H29N2O8P/c1-30-10-16-15(9-27)22(12-4-19(31-2)24(29)20(5-12)32-3)13-6-17-18(34-11-33-17)7-14(13)23(16)26-21(28)8-25-35/h4-7,9,15-16,22-23,25,29H,8,10-11,35H2,1-3H3,(H,26,28)/t15?,16-,22?,23?/m0/s1.
What are the key properties of N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide?
N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide has a molecular weight of 504.48 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]-2-(phosphanylamino)acetamide is sourced from PubChem (CID 89193573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).