2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

C34H36BrN3O11 — CID 11115308

IUPAC2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
InChIKeyMWRYPYZKRYCCBQ-UHFFFAOYSA-N
MW742.58 g/mol
LogP3.97
Rot. Bonds15

About 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid

2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11115308) has the molecular formula C34H36BrN3O11 and a molecular weight of 742.58 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID11115308
Molecular FormulaC34H36BrN3O11
Molecular Weight742.58 g/mol
Exact Mass741.15
IUPAC Name2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46)
InChIKeyMWRYPYZKRYCCBQ-UHFFFAOYSA-N
XLogP3.97
TPSA208.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.58
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11115308) is 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccc(Br)c(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is MWRYPYZKRYCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BrN3O11/c1-4-21-17-20(11-13-25(21)38(31(42)33(45)46)26-10-6-5-9-22(26)32(43)44)18-24(37-19(2)39)30(41)36-15-7-8-16-49-27-14-12-23(35)29(40)28(27)34(47)48-3/h5-6,9-14,17,24,40H,4,7-8,15-16,18H2,1-3H3,(H,36,41)(H,37,39)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 742.58 g/mol, XLogP of 3.97, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[4-(4-bromo-3-hydroxy-2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11115308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).