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

C27H34N2O7 — CID 59571348

IUPAC(2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H34N2O7/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/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,23+,25?,27+/m1/s1
InChIKeyGBJDFGRRXDNLKM-PMXSFZCNSA-N
MW498.58 g/mol
LogP2.41
Rot. Bonds8

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

(2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59571348) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID59571348
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1OC1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C27H34N2O7/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/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,23+,25?,27+/m1/s1
InChIKeyGBJDFGRRXDNLKM-PMXSFZCNSA-N
XLogP2.41
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 59571348) is (2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is COc1ccc2c3c1OC1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GBJDFGRRXDNLKM-PMXSFZCNSA-N. The full InChI is InChI=1S/C27H34N2O7/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/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33)/t16?,17-,23+,25?,27+/m1/s1.
What are the key properties of (2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[[(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 498.58 g/mol, XLogP of 2.41, 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,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).