4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid

C34H44N6O10 — CID 143971381

IUPAC4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid
SMILESC=CCN1CC[C@]23c4c(C)ccc(OC(=O)N(C)CCN(C)C(=O)OCc5ncc([N+](=O)[O-])n5CCCC(=O)O)c4O[C@H]2C(=O)CC[C@H]3C1C
InChIInChI=1S/C34H44N6O10/c1-6-14-38-16-13-34-23(22(38)3)10-11-24(41)31(34)50-30-25(12-9-21(2)29(30)34)49-33(45)37(5)18-17-36(4)32(44)48-20-26-35-19-27(40(46)47)39(26)15-7-8-28(42)43/h6,9,12,19,22-23,31H,1,7-8,10-11,13-18,20H2,2-5H3,(H,42,43)/t22?,23-,31-,34-/m0/s1
InChIKeyIKICBUGJEVENCH-LBAOKAJHSA-N
MW696.76 g/mol
LogP3.92
Rot. Bonds13

About 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid

4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid (PubChem CID 143971381) has the molecular formula C34H44N6O10 and a molecular weight of 696.76 g/mol. Its IUPAC name is 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid
PubChem CID143971381
Molecular FormulaC34H44N6O10
Molecular Weight696.76 g/mol
Exact Mass696.31
IUPAC Name4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid
SMILESC=CCN1CC[C@]23c4c(C)ccc(OC(=O)N(C)CCN(C)C(=O)OCc5ncc([N+](=O)[O-])n5CCCC(=O)O)c4O[C@H]2C(=O)CC[C@H]3C1C
InChIInChI=1S/C34H44N6O10/c1-6-14-38-16-13-34-23(22(38)3)10-11-24(41)31(34)50-30-25(12-9-21(2)29(30)34)49-33(45)37(5)18-17-36(4)32(44)48-20-26-35-19-27(40(46)47)39(26)15-7-8-28(42)43/h6,9,12,19,22-23,31H,1,7-8,10-11,13-18,20H2,2-5H3,(H,42,43)/t22?,23-,31-,34-/m0/s1
InChIKeyIKICBUGJEVENCH-LBAOKAJHSA-N
XLogP3.92
TPSA186.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid (CID 143971381) is 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid is C=CCN1CC[C@]23c4c(C)ccc(OC(=O)N(C)CCN(C)C(=O)OCc5ncc([N+](=O)[O-])n5CCCC(=O)O)c4O[C@H]2C(=O)CC[C@H]3C1C.
What is the InChIKey of 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid?
The InChIKey is IKICBUGJEVENCH-LBAOKAJHSA-N. The full InChI is InChI=1S/C34H44N6O10/c1-6-14-38-16-13-34-23(22(38)3)10-11-24(41)31(34)50-30-25(12-9-21(2)29(30)34)49-33(45)37(5)18-17-36(4)32(44)48-20-26-35-19-27(40(46)47)39(26)15-7-8-28(42)43/h6,9,12,19,22-23,31H,1,7-8,10-11,13-18,20H2,2-5H3,(H,42,43)/t22?,23-,31-,34-/m0/s1.
What are the key properties of 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid?
4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid has a molecular weight of 696.76 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[[(4aR,7aR,12bS)-4,12-dimethyl-7-oxo-3-prop-2-enyl-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]-5-nitroimidazol-1-yl]butanoic acid is sourced from PubChem (CID 143971381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).