2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid

C30H38N4O7 — CID 11813772

IUPAC2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O
InChIInChI=1S/C30H38N4O7/c1-3-4-8-15-31-27(36)23(32-20(2)35)18-21-13-14-25(26(19-21)33-16-9-5-10-17-33)34(28(37)30(40)41)24-12-7-6-11-22(24)29(38)39/h6-7,11-14,19,23H,3-5,8-10,15-18H2,1-2H3,(H,31,36)(H,32,35)(H,38,39)(H,40,41)
InChIKeyANBLGAMPSRITEJ-UHFFFAOYSA-N
MW566.66 g/mol
LogP3.48
Rot. Bonds12

About 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid (PubChem CID 11813772) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid
PubChem CID11813772
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O
InChIInChI=1S/C30H38N4O7/c1-3-4-8-15-31-27(36)23(32-20(2)35)18-21-13-14-25(26(19-21)33-16-9-5-10-17-33)34(28(37)30(40)41)24-12-7-6-11-22(24)29(38)39/h6-7,11-14,19,23H,3-5,8-10,15-18H2,1-2H3,(H,31,36)(H,32,35)(H,38,39)(H,40,41)
InChIKeyANBLGAMPSRITEJ-UHFFFAOYSA-N
XLogP3.48
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid (CID 11813772) is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O.
What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid?
The InChIKey is ANBLGAMPSRITEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-3-4-8-15-31-27(36)23(32-20(2)35)18-21-13-14-25(26(19-21)33-16-9-5-10-17-33)34(28(37)30(40)41)24-12-7-6-11-22(24)29(38)39/h6-7,11-14,19,23H,3-5,8-10,15-18H2,1-2H3,(H,31,36)(H,32,35)(H,38,39)(H,40,41).
What are the key properties of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid?
2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid has a molecular weight of 566.66 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-piperidin-1-ylanilino]benzoic acid is sourced from PubChem (CID 11813772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).