(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid

C36H40N2O11 — CID 67613347

IUPAC(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
SMILESCOCOc1ccc(C(C)=O)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1
InChIInChI=1S/C36H40N2O11/c1-21-15-27(16-22(2)33(21)48-20-46-5)34(41)37-29-18-38(36(43)44)14-6-7-31(29)49-35(42)25-10-8-24(9-11-25)32(40)28-17-26(23(3)39)12-13-30(28)47-19-45-4/h8-13,15-17,29,31H,6-7,14,18-20H2,1-5H3,(H,37,41)(H,43,44)/t29-,31-/m1/s1
InChIKeyQIXPXVYKXDLVFZ-BVRKHOPBSA-N
MW676.72 g/mol
LogP4.80
Rot. Bonds13

About (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid

(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid (PubChem CID 67613347) has the molecular formula C36H40N2O11 and a molecular weight of 676.72 g/mol. Its IUPAC name is (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
PubChem CID67613347
Molecular FormulaC36H40N2O11
Molecular Weight676.72 g/mol
Exact Mass676.26
IUPAC Name(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid
SMILESCOCOc1ccc(C(C)=O)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1
InChIInChI=1S/C36H40N2O11/c1-21-15-27(16-22(2)33(21)48-20-46-5)34(41)37-29-18-38(36(43)44)14-6-7-31(29)49-35(42)25-10-8-24(9-11-25)32(40)28-17-26(23(3)39)12-13-30(28)47-19-45-4/h8-13,15-17,29,31H,6-7,14,18-20H2,1-5H3,(H,37,41)(H,43,44)/t29-,31-/m1/s1
InChIKeyQIXPXVYKXDLVFZ-BVRKHOPBSA-N
XLogP4.80
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.72
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid (CID 67613347) is (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid is COCOc1ccc(C(C)=O)cc1C(=O)c1ccc(C(=O)O[C@@H]2CCCN(C(=O)O)C[C@H]2NC(=O)c2cc(C)c(OCOC)c(C)c2)cc1.
What is the InChIKey of (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid?
The InChIKey is QIXPXVYKXDLVFZ-BVRKHOPBSA-N. The full InChI is InChI=1S/C36H40N2O11/c1-21-15-27(16-22(2)33(21)48-20-46-5)34(41)37-29-18-38(36(43)44)14-6-7-31(29)49-35(42)25-10-8-24(9-11-25)32(40)28-17-26(23(3)39)12-13-30(28)47-19-45-4/h8-13,15-17,29,31H,6-7,14,18-20H2,1-5H3,(H,37,41)(H,43,44)/t29-,31-/m1/s1.
What are the key properties of (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid?
(3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid has a molecular weight of 676.72 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[5-acetyl-2-(methoxymethoxy)benzoyl]benzoyl]oxy-3-[[4-(methoxymethoxy)-3,5-dimethylbenzoyl]amino]azepane-1-carboxylic acid is sourced from PubChem (CID 67613347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).