(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid

C25H30N2O8 — CID 122682218

IUPAC(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIInChI=1S/C25H30N2O8/c1-12(2)22(30)26-14(23(31)32)11-18(29)34-16-6-7-25(33)17-10-13-4-5-15(28)20-19(13)24(25,21(16)35-20)8-9-27(17)3/h4-6,12,14,17,21,28,33H,7-11H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,21-,24-,25+/m0/s1
InChIKeyWRKPKURWXACSOZ-RSBSZLDYSA-N
MW486.52 g/mol
LogP0.83
Rot. Bonds6

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid

(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid (PubChem CID 122682218) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid
PubChem CID122682218
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O
InChIInChI=1S/C25H30N2O8/c1-12(2)22(30)26-14(23(31)32)11-18(29)34-16-6-7-25(33)17-10-13-4-5-15(28)20-19(13)24(25,21(16)35-20)8-9-27(17)3/h4-6,12,14,17,21,28,33H,7-11H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,21-,24-,25+/m0/s1
InChIKeyWRKPKURWXACSOZ-RSBSZLDYSA-N
XLogP0.83
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane
CID 159172541
(2S)-2-[[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]amino]-4-methylpentanoic acid
CID 140789107
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
CID 160749315
2-[2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid
CID 129161761
(2R)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 122681415
(3S)-3-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl]-6-methyl-5-oxoheptanoic acid
CID 122682060
2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-hydroxypropanoyloxy)-4-oxobutanoyl]oxybutanedioic acid
CID 129161748
(2R)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 154586254
4-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-aminobutanedioate
CID 122670548
(2S)-2-[(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789366
(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoic acid
CID 122681409
(2S)-2-[[(2S)-2-[(2S)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129211168

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid (CID 122682218) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid is CC(C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.
What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is WRKPKURWXACSOZ-RSBSZLDYSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-12(2)22(30)26-14(23(31)32)11-18(29)34-16-6-7-25(33)17-10-13-4-5-15(28)20-19(13)24(25,21(16)35-20)8-9-27(17)3/h4-6,12,14,17,21,28,33H,7-11H2,1-3H3,(H,26,30)(H,31,32)/t14-,17+,21-,24-,25+/m0/s1.
What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid?
(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 486.52 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 122682218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).