(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid

C29H35F3N2O9 — CID 46931637

IUPAC(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33);(H,6,7)/t16?,17-,23+,25+,27+;/m1./s1
InChIKeyDPAJXPBTWAKLMX-XGYJJGDKSA-N
MW612.60 g/mol
LogP3.04
Rot. Bonds8

About (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid

(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid (PubChem CID 46931637) has the molecular formula C29H35F3N2O9 and a molecular weight of 612.60 g/mol. Its IUPAC name is (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid
PubChem CID46931637
Molecular FormulaC29H35F3N2O9
Molecular Weight612.60 g/mol
Exact Mass612.23
IUPAC Name(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33);(H,6,7)/t16?,17-,23+,25+,27+;/m1./s1
InChIKeyDPAJXPBTWAKLMX-XGYJJGDKSA-N
XLogP3.04
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.60
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid (CID 46931637) is (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)=CCC4[C@@H](C2)N(C)CC[C@@]341.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid?
The InChIKey is DPAJXPBTWAKLMX-XGYJJGDKSA-N. The full InChI is InChI=1S/C27H34N2O7.C2HF3O2/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;3-2(4,5)1(6)7/h5,7-8,14,16-17,23,25H,6,9-13H2,1-4H3,(H,28,30)(H,32,33);(H,6,7)/t16?,17-,23+,25+,27+;/m1./s1.
What are the key properties of (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid?
(2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid has a molecular weight of 612.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(4R,7aR,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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46931637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).