[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate

C41H57N3O9 — CID 71171726

IUPAC[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57N3O9/c1-5-9-25-48-29-32-34(49-26-10-6-2)35(50-27-11-7-3)36(51-28-12-8-4)37(53-40(46)31-21-17-14-18-22-31)39(52-32)44-24-23-33(43-41(44)47)42-38(45)30-19-15-13-16-20-30/h13-24,32,34-37,39H,5-12,25-29H2,1-4H3,(H,42,43,45,47)/t32-,34-,35+,36-,37-,39-/m1/s1
InChIKeyUVNXWJCTDTXNDR-KHSGVAMFSA-N
MW735.92 g/mol
LogP6.99
Rot. Bonds22

About [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate

[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate (PubChem CID 71171726) has the molecular formula C41H57N3O9 and a molecular weight of 735.92 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
PubChem CID71171726
Molecular FormulaC41H57N3O9
Molecular Weight735.92 g/mol
Exact Mass735.41
IUPAC Name[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
SMILESCCCCOC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57N3O9/c1-5-9-25-48-29-32-34(49-26-10-6-2)35(50-27-11-7-3)36(51-28-12-8-4)37(53-40(46)31-21-17-14-18-22-31)39(52-32)44-24-23-33(43-41(44)47)42-38(45)30-19-15-13-16-20-30/h13-24,32,34-37,39H,5-12,25-29H2,1-4H3,(H,42,43,45,47)/t32-,34-,35+,36-,37-,39-/m1/s1
InChIKeyUVNXWJCTDTXNDR-KHSGVAMFSA-N
XLogP6.99
TPSA136.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate (CID 71171726) is [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate is CCCCOC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate?
The InChIKey is UVNXWJCTDTXNDR-KHSGVAMFSA-N. The full InChI is InChI=1S/C41H57N3O9/c1-5-9-25-48-29-32-34(49-26-10-6-2)35(50-27-11-7-3)36(51-28-12-8-4)37(53-40(46)31-21-17-14-18-22-31)39(52-32)44-24-23-33(43-41(44)47)42-38(45)30-19-15-13-16-20-30/h13-24,32,34-37,39H,5-12,25-29H2,1-4H3,(H,42,43,45,47)/t32-,34-,35+,36-,37-,39-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate?
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate has a molecular weight of 735.92 g/mol, XLogP of 6.99, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate is sourced from PubChem (CID 71171726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).