(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C27H36N2O7 — CID 59571294

IUPAC(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CCC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C27H36N2O7/c1-14(2)23(26(32)33)28-20(30)9-10-21(31)35-19-8-6-16-17-13-15-5-7-18(34-4)24-22(15)27(16,25(19)36-24)11-12-29(17)3/h5,7,14,16-17,19,23,25H,6,8-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,19+,23+,25+,27+/m1/s1
InChIKeyYVITWQXZNQUNLJ-CZWXJGGTSA-N
MW500.59 g/mol
LogP2.28
Rot. Bonds8

About (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59571294) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID59571294
Molecular FormulaC27H36N2O7
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Name(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CCC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C27H36N2O7/c1-14(2)23(26(32)33)28-20(30)9-10-21(31)35-19-8-6-16-17-13-15-5-7-18(34-4)24-22(15)27(16,25(19)36-24)11-12-29(17)3/h5,7,14,16-17,19,23,25H,6,8-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,19+,23+,25+,27+/m1/s1
InChIKeyYVITWQXZNQUNLJ-CZWXJGGTSA-N
XLogP2.28
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 59571294) is (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CCC4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YVITWQXZNQUNLJ-CZWXJGGTSA-N. The full InChI is InChI=1S/C27H36N2O7/c1-14(2)23(26(32)33)28-20(30)9-10-21(31)35-19-8-6-16-17-13-15-5-7-18(34-4)24-22(15)27(16,25(19)36-24)11-12-29(17)3/h5,7,14,16-17,19,23,25H,6,8-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,19+,23+,25+,27+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 500.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).