benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C28H35N3O4 — CID 14052899

IUPACbenzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCN(C)CCN(C)C1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(O)CCc3ccccc3)C2C1
InChIInChI=1S/C28H35N3O4/c1-29(2)16-17-30(3)23-18-22-25(24(32)15-14-20-10-6-4-7-11-20)27(33)31(22)26(23)28(34)35-19-21-12-8-5-9-13-21/h4-13,22,24-25,32H,14-19H2,1-3H3
InChIKeyWAFNAQSFHMJXAG-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.66
Rot. Bonds11

About benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14052899) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14052899
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namebenzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCN(C)CCN(C)C1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(O)CCc3ccccc3)C2C1
InChIInChI=1S/C28H35N3O4/c1-29(2)16-17-30(3)23-18-22-25(24(32)15-14-20-10-6-4-7-11-20)27(33)31(22)26(23)28(34)35-19-21-12-8-5-9-13-21/h4-13,22,24-25,32H,14-19H2,1-3H3
InChIKeyWAFNAQSFHMJXAG-UHFFFAOYSA-N
XLogP2.66
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14052899) is benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CN(C)CCN(C)C1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(O)CCc3ccccc3)C2C1.
What is the InChIKey of benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is WAFNAQSFHMJXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-29(2)16-17-30(3)23-18-22-25(24(32)15-14-20-10-6-4-7-11-20)27(33)31(22)26(23)28(34)35-19-21-12-8-5-9-13-21/h4-13,22,24-25,32H,14-19H2,1-3H3.
What are the key properties of benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(dimethylamino)ethyl-methylamino]-6-(1-hydroxy-3-phenylpropyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).