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

C34H38N4O10 — CID 11061339

IUPAC2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
InChIKeyMOSWXYTWKAJKPK-UHFFFAOYSA-N
MW662.70 g/mol
LogP2.78
Rot. Bonds15

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

2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11061339) has the molecular formula C34H38N4O10 and a molecular weight of 662.70 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID11061339
Molecular FormulaC34H38N4O10
Molecular Weight662.70 g/mol
Exact Mass662.26
IUPAC Name2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47)
InChIKeyMOSWXYTWKAJKPK-UHFFFAOYSA-N
XLogP2.78
TPSA211.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11061339) is 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is MOSWXYTWKAJKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O10/c1-4-22-18-21(14-15-25(22)38(32(43)34(46)47)26-11-6-5-10-23(26)33(44)45)19-24(37-20(2)39)30(41)36-16-7-8-17-48-28-13-9-12-27(40)29(28)31(42)35-3/h5-6,9-15,18,24,40H,4,7-8,16-17,19H2,1-3H3,(H,35,42)(H,36,41)(H,37,39)(H,44,45)(H,46,47).
What are the key properties of 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 662.70 g/mol, XLogP of 2.78, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[4-[3-hydroxy-2-(methylcarbamoyl)phenoxy]butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11061339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).