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

C32H34N4O11 — CID 11136043

IUPAC2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
InChIKeyCZHXFEWAZCRHGB-UHFFFAOYSA-N
MW650.64 g/mol
LogP3.33
Rot. Bonds15

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

2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (PubChem CID 11136043) has the molecular formula C32H34N4O11 and a molecular weight of 650.64 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
PubChem CID11136043
Molecular FormulaC32H34N4O11
Molecular Weight650.64 g/mol
Exact Mass650.22
IUPAC Name2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid
SMILESCCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIInChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44)
InChIKeyCZHXFEWAZCRHGB-UHFFFAOYSA-N
XLogP3.33
TPSA225.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.64
LogP ≤ 53.33
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid (CID 11136043) is 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2[N+](=O)[O-])ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
The InChIKey is CZHXFEWAZCRHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O11/c1-3-21-17-20(13-14-24(21)35(30(40)32(43)44)25-10-5-4-9-22(25)31(41)42)18-23(34-19(2)37)29(39)33-15-6-7-16-47-27-12-8-11-26(38)28(27)36(45)46/h4-5,8-14,17,23,38H,3,6-7,15-16,18H2,1-2H3,(H,33,39)(H,34,37)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid?
2-[4-[2-acetamido-3-[4-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid has a molecular weight of 650.64 g/mol, XLogP of 3.33, 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-(3-hydroxy-2-nitrophenoxy)butylamino]-3-oxopropyl]-2-ethyl-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11136043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).