[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate

C27H33N5O6 — CID 122681151

IUPAC[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CCN)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H33N5O6/c1-32-10-8-26-22-15-3-4-18(36-2)23(22)38-24(26)19(5-7-27(26,35)20(32)11-15)37-25(34)17(31-21(33)6-9-28)12-16-13-29-14-30-16/h3-5,13-14,17,20,24,35H,6-12,28H2,1-2H3,(H,29,30)(H,31,33)/t17-,20+,24-,26-,27+/m0/s1
InChIKeyCBRYVEHLMBVDCT-IDJUSWJZSA-N
MW523.59 g/mol
LogP0.32
Rot. Bonds8

About [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate

[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 122681151) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
PubChem CID122681151
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC Name[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CCN)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H33N5O6/c1-32-10-8-26-22-15-3-4-18(36-2)23(22)38-24(26)19(5-7-27(26,35)20(32)11-15)37-25(34)17(31-21(33)6-9-28)12-16-13-29-14-30-16/h3-5,13-14,17,20,24,35H,6-12,28H2,1-2H3,(H,29,30)(H,31,33)/t17-,20+,24-,26-,27+/m0/s1
InChIKeyCBRYVEHLMBVDCT-IDJUSWJZSA-N
XLogP0.32
TPSA152.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate with MolForge

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Related Compounds

[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 140789460
[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate;2,2,2-trifluoroacetaldehyde
CID 161362369
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 129184680
[(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] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
[(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
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
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
(2R)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129211227
(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
4-[(1S)-2-[[(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]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150
5-[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]oxy-4-amino-5-oxopentanoic acid;hydrochloride
CID 122671213
[(2S)-1-[[(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]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140789040

Frequently Asked Questions

What is the IUPAC name of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 122681151) is [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CCN)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CBRYVEHLMBVDCT-IDJUSWJZSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-32-10-8-26-22-15-3-4-18(36-2)23(22)38-24(26)19(5-7-27(26,35)20(32)11-15)37-25(34)17(31-21(33)6-9-28)12-16-13-29-14-30-16/h3-5,13-14,17,20,24,35H,6-12,28H2,1-2H3,(H,29,30)(H,31,33)/t17-,20+,24-,26-,27+/m0/s1.
What are the key properties of [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?
[(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 523.59 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 122681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).