2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid

C38H37N3O12 — CID 22271897

IUPAC2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid
SMILESCOC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(-c2ccccc2)cc(O)c1C(=O)OC
InChIInChI=1S/C38H37N3O12/c1-51-37(49)32-30(42)21-25(24-10-4-3-5-11-24)22-31(32)53-19-9-8-18-39-33(43)28(40-38(50)52-2)20-23-14-16-26(17-15-23)41(34(44)36(47)48)29-13-7-6-12-27(29)35(45)46/h3-7,10-17,21-22,28,42H,8-9,18-20H2,1-2H3,(H,39,43)(H,40,50)(H,45,46)(H,47,48)
InChIKeyIAKJTICRYFGEDI-UHFFFAOYSA-N
MW727.72 g/mol
LogP4.54
Rot. Bonds15

About 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid

2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid (PubChem CID 22271897) has the molecular formula C38H37N3O12 and a molecular weight of 727.72 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid
PubChem CID22271897
Molecular FormulaC38H37N3O12
Molecular Weight727.72 g/mol
Exact Mass727.24
IUPAC Name2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid
SMILESCOC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(-c2ccccc2)cc(O)c1C(=O)OC
InChIInChI=1S/C38H37N3O12/c1-51-37(49)32-30(42)21-25(24-10-4-3-5-11-24)22-31(32)53-19-9-8-18-39-33(43)28(40-38(50)52-2)20-23-14-16-26(17-15-23)41(34(44)36(47)48)29-13-7-6-12-27(29)35(45)46/h3-7,10-17,21-22,28,42H,8-9,18-20H2,1-2H3,(H,39,43)(H,40,50)(H,45,46)(H,47,48)
InChIKeyIAKJTICRYFGEDI-UHFFFAOYSA-N
XLogP4.54
TPSA218.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.72
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid (CID 22271897) is 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid is COC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(-c2ccccc2)cc(O)c1C(=O)OC.
What is the InChIKey of 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid?
The InChIKey is IAKJTICRYFGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O12/c1-51-37(49)32-30(42)21-25(24-10-4-3-5-11-24)22-31(32)53-19-9-8-18-39-33(43)28(40-38(50)52-2)20-23-14-16-26(17-15-23)41(34(44)36(47)48)29-13-7-6-12-27(29)35(45)46/h3-7,10-17,21-22,28,42H,8-9,18-20H2,1-2H3,(H,39,43)(H,40,50)(H,45,46)(H,47,48).
What are the key properties of 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid?
2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid has a molecular weight of 727.72 g/mol, XLogP of 4.54, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(3-hydroxy-2-methoxycarbonyl-5-phenylphenoxy)butylamino]-2-(methoxycarbonylamino)-3-oxopropyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 22271897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).