2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid

C34H35N3O11 — CID 52946645

IUPAC2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid
SMILESCCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
InChIKeyBKPFVUCQPXAMRL-HSZRJFAPSA-N
MW661.66 g/mol
LogP2.92
Rot. Bonds13

About 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid

2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid (PubChem CID 52946645) has the molecular formula C34H35N3O11 and a molecular weight of 661.66 g/mol. Its IUPAC name is 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid
PubChem CID52946645
Molecular FormulaC34H35N3O11
Molecular Weight661.66 g/mol
Exact Mass661.23
IUPAC Name2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid
SMILESCCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1
InChIKeyBKPFVUCQPXAMRL-HSZRJFAPSA-N
XLogP2.92
TPSA200.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.66
LogP ≤ 52.92
H-Bond Donors ≤ 54
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-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid (CID 52946645) is 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid is CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid?
The InChIKey is BKPFVUCQPXAMRL-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H35N3O11/c1-3-21-17-20(13-14-24(21)37(31(41)33(44)45)25-10-5-4-9-22(25)32(42)43)18-23-30(40)36(19-28(39)35-23)15-6-7-16-48-27-12-8-11-26(38)29(27)34(46)47-2/h4-5,8-14,17,23,38H,3,6-7,15-16,18-19H2,1-2H3,(H,35,39)(H,42,43)(H,44,45)/t23-/m1/s1.
What are the key properties of 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid?
2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid has a molecular weight of 661.66 g/mol, XLogP of 2.92, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[[(2R)-4-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butyl]-3,6-dioxopiperazin-2-yl]methyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 52946645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).