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

C29H37N3O8 — CID 59571347

IUPAC2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CC(NC(C)=O)C(=O)NC(C(=O)O)C(C)C)C=CC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C29H37N3O8/c1-14(2)24(28(36)37)31-27(35)18(30-15(3)33)13-22(34)39-21-9-7-17-19-12-16-6-8-20(38-5)25-23(16)29(17,26(21)40-25)10-11-32(19)4/h6-9,14,17-19,21,24,26H,10-13H2,1-5H3,(H,30,33)(H,31,35)(H,36,37)/t17?,18?,19-,21+,24?,26+,29+/m1/s1
InChIKeyKZSKXSCAARZDNP-JGBCBKTBSA-N
MW555.63 g/mol
LogP1.17
Rot. Bonds9

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

2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59571347) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID59571347
Molecular FormulaC29H37N3O8
Molecular Weight555.63 g/mol
Exact Mass555.26
IUPAC Name2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CC(NC(C)=O)C(=O)NC(C(=O)O)C(C)C)C=CC4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C29H37N3O8/c1-14(2)24(28(36)37)31-27(35)18(30-15(3)33)13-22(34)39-21-9-7-17-19-12-16-6-8-20(38-5)25-23(16)29(17,26(21)40-25)10-11-32(19)4/h6-9,14,17-19,21,24,26H,10-13H2,1-5H3,(H,30,33)(H,31,35)(H,36,37)/t17?,18?,19-,21+,24?,26+,29+/m1/s1
InChIKeyKZSKXSCAARZDNP-JGBCBKTBSA-N
XLogP1.17
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 59571347) is 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid is COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)CC(NC(C)=O)C(=O)NC(C(=O)O)C(C)C)C=CC4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KZSKXSCAARZDNP-JGBCBKTBSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-14(2)24(28(36)37)31-27(35)18(30-15(3)33)13-22(34)39-21-9-7-17-19-12-16-6-8-20(38-5)25-23(16)29(17,26(21)40-25)10-11-32(19)4/h6-9,14,17-19,21,24,26H,10-13H2,1-5H3,(H,30,33)(H,31,35)(H,36,37)/t17?,18?,19-,21+,24?,26+,29+/m1/s1.
What are the key properties of 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 555.63 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-acetamido-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).