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

C28H35N3O7 — CID 10864326

IUPAC2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(C(C)C)c1)NC(C)=O
InChIInChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
InChIKeyASONNPNGTUIILG-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.61
Rot. Bonds12

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

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid (PubChem CID 10864326) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid
PubChem CID10864326
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(C(C)C)c1)NC(C)=O
InChIInChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38)
InChIKeyASONNPNGTUIILG-UHFFFAOYSA-N
XLogP3.61
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-propan-2-ylanilino]benzoic acid?
The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid (CID 10864326) is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(C(C)C)c1)NC(C)=O.
What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid?
The InChIKey is ASONNPNGTUIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-5-6-9-14-29-25(33)22(30-18(4)32)16-19-12-13-24(21(15-19)17(2)3)31(26(34)28(37)38)23-11-8-7-10-20(23)27(35)36/h7-8,10-13,15,17,22H,5-6,9,14,16H2,1-4H3,(H,29,33)(H,30,32)(H,35,36)(H,37,38).
What are the key properties of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid?
2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid has a molecular weight of 525.60 g/mol, XLogP of 3.61, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxalo-2-propan-2-ylanilino]benzoic acid is sourced from PubChem (CID 10864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).