3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C36H40N2O10 — CID 142790666

IUPAC3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)CCc1cc(C(=O)COC(=O)C3C4CCC(C4)N3C(=O)O)ccc1-2
InChIInChI=1S/C36H40N2O10/c1-36(2,3)48-35(45)37-14-4-5-28(37)32(41)46-18-29(39)22-9-12-26-20(15-22)6-7-21-16-23(10-13-27(21)26)30(40)19-47-33(42)31-24-8-11-25(17-24)38(31)34(43)44/h9-10,12-13,15-16,24-25,28,31H,4-8,11,14,17-19H2,1-3H3,(H,43,44)
InChIKeyGSABDXQKOMUNSX-UHFFFAOYSA-N
MW660.72 g/mol
LogP4.83
Rot. Bonds8

About 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 142790666) has the molecular formula C36H40N2O10 and a molecular weight of 660.72 g/mol. Its IUPAC name is 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID142790666
Molecular FormulaC36H40N2O10
Molecular Weight660.72 g/mol
Exact Mass660.27
IUPAC Name3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)CCc1cc(C(=O)COC(=O)C3C4CCC(C4)N3C(=O)O)ccc1-2
InChIInChI=1S/C36H40N2O10/c1-36(2,3)48-35(45)37-14-4-5-28(37)32(41)46-18-29(39)22-9-12-26-20(15-22)6-7-21-16-23(10-13-27(21)26)30(40)19-47-33(42)31-24-8-11-25(17-24)38(31)34(43)44/h9-10,12-13,15-16,24-25,28,31H,4-8,11,14,17-19H2,1-3H3,(H,43,44)
InChIKeyGSABDXQKOMUNSX-UHFFFAOYSA-N
XLogP4.83
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.72
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 142790666) is 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)OCC(=O)c1ccc2c(c1)CCc1cc(C(=O)COC(=O)C3C4CCC(C4)N3C(=O)O)ccc1-2.
What is the InChIKey of 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GSABDXQKOMUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O10/c1-36(2,3)48-35(45)37-14-4-5-28(37)32(41)46-18-29(39)22-9-12-26-20(15-22)6-7-21-16-23(10-13-27(21)26)30(40)19-47-33(42)31-24-8-11-25(17-24)38(31)34(43)44/h9-10,12-13,15-16,24-25,28,31H,4-8,11,14,17-19H2,1-3H3,(H,43,44).
What are the key properties of 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 660.72 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 142790666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).