(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid

C26H34N6O6 — CID 171513734

IUPAC(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
SMILESC[C@@H]1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C26H34N6O6/c1-14-13-18(23(34)35)31-19(14)20(22(33)32-24(31)27-21(28-32)15-7-11-37-12-8-15)29-9-10-30(17-6-5-16(17)29)25(36)38-26(2,3)4/h7,14,16-18H,5-6,8-13H2,1-4H3,(H,34,35)/t14-,16+,17+,18?/m1/s1
InChIKeyVWTBZMAHINRFGJ-JFEOELNJSA-N
MW526.59 g/mol
LogP2.42
Rot. Bonds3

About (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid

(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid (PubChem CID 171513734) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid.

Molecular Properties

Compound Name(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
PubChem CID171513734
Molecular FormulaC26H34N6O6
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC Name(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
SMILESC[C@@H]1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c(=O)n1nc(C3=CCOCC3)nc21
InChIInChI=1S/C26H34N6O6/c1-14-13-18(23(34)35)31-19(14)20(22(33)32-24(31)27-21(28-32)15-7-11-37-12-8-15)29-9-10-30(17-6-5-16(17)29)25(36)38-26(2,3)4/h7,14,16-18H,5-6,8-13H2,1-4H3,(H,34,35)/t14-,16+,17+,18?/m1/s1
InChIKeyVWTBZMAHINRFGJ-JFEOELNJSA-N
XLogP2.42
TPSA131.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid?
The IUPAC name of (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid (CID 171513734) is (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid.
What is the SMILES notation for (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid?
The canonical SMILES for (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid is C[C@@H]1CC(C(=O)O)n2c1c(N1CCN(C(=O)OC(C)(C)C)[C@H]3CC[C@@H]31)c(=O)n1nc(C3=CCOCC3)nc21.
What is the InChIKey of (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid?
The InChIKey is VWTBZMAHINRFGJ-JFEOELNJSA-N. The full InChI is InChI=1S/C26H34N6O6/c1-14-13-18(23(34)35)31-19(14)20(22(33)32-24(31)27-21(28-32)15-7-11-37-12-8-15)29-9-10-30(17-6-5-16(17)29)25(36)38-26(2,3)4/h7,14,16-18H,5-6,8-13H2,1-4H3,(H,34,35)/t14-,16+,17+,18?/m1/s1.
What are the key properties of (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid?
(10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid is sourced from PubChem (CID 171513734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).