[(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

C26H31N5O6 — CID 140789460

IUPAC[(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
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)=CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C26H31N5O6/c1-31-9-7-25-21-14-2-3-17(32)22(21)37-23(25)18(4-6-26(25,35)19(31)10-14)36-24(34)16(30-20(33)5-8-27)11-15-12-28-13-29-15/h2-4,12-13,16,19,23,32,35H,5-11,27H2,1H3,(H,28,29)(H,30,33)/t16-,19-,23-,25-,26+/m0/s1
InChIKeyLFNNQFXHFQBTKT-NKWFRBLKSA-N
MW509.56 g/mol
LogP0.01
Rot. Bonds7

About [(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

[(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 (PubChem CID 140789460) has the molecular formula C26H31N5O6 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140789460
Molecular FormulaC26H31N5O6
Molecular Weight509.56 g/mol
Exact Mass509.23
IUPAC Name[(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
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)=CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C26H31N5O6/c1-31-9-7-25-21-14-2-3-17(32)22(21)37-23(25)18(4-6-26(25,35)19(31)10-14)36-24(34)16(30-20(33)5-8-27)11-15-12-28-13-29-15/h2-4,12-13,16,19,23,32,35H,5-11,27H2,1H3,(H,28,29)(H,30,33)/t16-,19-,23-,25-,26+/m0/s1
InChIKeyLFNNQFXHFQBTKT-NKWFRBLKSA-N
XLogP0.01
TPSA163.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
(4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) 2-(3-aminopropanoyloxy)propanoate
CID 122670338
[(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-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
[(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-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 140789511
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042
(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
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(2S)-1-[[(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]-1-oxopropan-2-yl] 2-amino-3-phenylpropanoate
CID 140789056
1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 129175376
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CCN)=CC[C@@]3(O)[C@@H]1C5.
What is the InChIKey of [(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?
The InChIKey is LFNNQFXHFQBTKT-NKWFRBLKSA-N. The full InChI is InChI=1S/C26H31N5O6/c1-31-9-7-25-21-14-2-3-17(32)22(21)37-23(25)18(4-6-26(25,35)19(31)10-14)36-24(34)16(30-20(33)5-8-27)11-15-12-28-13-29-15/h2-4,12-13,16,19,23,32,35H,5-11,27H2,1H3,(H,28,29)(H,30,33)/t16-,19-,23-,25-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 509.56 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140789460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).