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

C34H37N3O10 — CID 10930296

IUPAC2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
InChIKeyDSRLMHVYLXRMRL-UHFFFAOYSA-N
MW647.68 g/mol
LogP3.51
Rot. Bonds15

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

2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 10930296) has the molecular formula C34H37N3O10 and a molecular weight of 647.68 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID10930296
Molecular FormulaC34H37N3O10
Molecular Weight647.68 g/mol
Exact Mass647.25
IUPAC Name2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44)
InChIKeyDSRLMHVYLXRMRL-UHFFFAOYSA-N
XLogP3.51
TPSA188.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 53.51
H-Bond Donors ≤ 54
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-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 10930296) is 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2ccccc2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is DSRLMHVYLXRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O10/c1-4-23-19-22(15-16-27(23)37(31(40)33(43)44)28-13-7-5-11-24(28)32(41)42)20-26(36-21(2)38)30(39)35-17-9-10-18-47-29-14-8-6-12-25(29)34(45)46-3/h5-8,11-16,19,26H,4,9-10,17-18,20H2,1-3H3,(H,35,39)(H,36,38)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 647.68 g/mol, XLogP of 3.51, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-[4-(2-methoxycarbonylphenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 10930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).