2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C27H34N2O8 — CID 70834541

IUPAC2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)=CC[C@@]4(O)C(C2)N(C)CC[C@]314
InChIInChI=1S/C27H34N2O8/c1-14(2)22(25(32)33)28-19(30)7-8-20(31)36-17-9-10-27(34)18-13-15-5-6-16(35-4)23-21(15)26(27,24(17)37-23)11-12-29(18)3/h5-6,9,14,18,22,24,34H,7-8,10-13H2,1-4H3,(H,28,30)(H,32,33)/t18?,22?,24-,26-,27+/m0/s1
InChIKeyGZHRCLKJVOSFTE-LXVNVZJESA-N
MW514.58 g/mol
LogP1.52
Rot. Bonds8

About 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 70834541) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID70834541
Molecular FormulaC27H34N2O8
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)=CC[C@@]4(O)C(C2)N(C)CC[C@]314
InChIInChI=1S/C27H34N2O8/c1-14(2)22(25(32)33)28-19(30)7-8-20(31)36-17-9-10-27(34)18-13-15-5-6-16(35-4)23-21(15)26(27,24(17)37-23)11-12-29(18)3/h5-6,9,14,18,22,24,34H,7-8,10-13H2,1-4H3,(H,28,30)(H,32,33)/t18?,22?,24-,26-,27+/m0/s1
InChIKeyGZHRCLKJVOSFTE-LXVNVZJESA-N
XLogP1.52
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 122671600
(2S)-2-[[5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46912217
2-[[4-[[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 59571468
(2R)-2-[[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129210930
bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647
2-hydroxypropan-2-yl 4-[[3-[[(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]-3-oxopropyl]amino]-4-oxobutanoate
CID 129184157
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789372
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-aminopropanoate
CID 122670379
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 71188057
(2S)-5-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 122671405
[(4R,4aS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 129181500
bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate
CID 122671432

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 70834541) is 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)NC(C(=O)O)C(C)C)=CC[C@@]4(O)C(C2)N(C)CC[C@]314.
What is the InChIKey of 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GZHRCLKJVOSFTE-LXVNVZJESA-N. The full InChI is InChI=1S/C27H34N2O8/c1-14(2)22(25(32)33)28-19(30)7-8-20(31)36-17-9-10-27(34)18-13-15-5-6-16(35-4)23-21(15)26(27,24(17)37-23)11-12-29(18)3/h5-6,9,14,18,22,24,34H,7-8,10-13H2,1-4H3,(H,28,30)(H,32,33)/t18?,22?,24-,26-,27+/m0/s1.
What are the key properties of 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 514.58 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 70834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).