2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid

C27H35N3O7 — CID 166778603

IUPAC2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(O)O)c(CC)c1)NC(C)=O
InChIInChI=1S/C27H35N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21,26,34-35H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,36,37)
InChIKeyKJVWUNNTGZXDSP-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.34
Rot. Bonds12

About 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid

2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid (PubChem CID 166778603) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
PubChem CID166778603
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid
SMILESCCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(O)O)c(CC)c1)NC(C)=O
InChIInChI=1S/C27H35N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21,26,34-35H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,36,37)
InChIKeyKJVWUNNTGZXDSP-UHFFFAOYSA-N
XLogP2.34
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid (CID 166778603) is 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid is CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(O)O)c(CC)c1)NC(C)=O.
What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?
The InChIKey is KJVWUNNTGZXDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-4-6-9-14-28-24(32)21(29-17(3)31)16-18-12-13-22(19(5-2)15-18)30(25(33)27(36)37)23-11-8-7-10-20(23)26(34)35/h7-8,10-13,15,21,26,34-35H,4-6,9,14,16H2,1-3H3,(H,28,32)(H,29,31)(H,36,37).
What are the key properties of 2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid?
2-[4-[2-acetamido-3-oxo-3-(pentylamino)propyl]-N-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid has a molecular weight of 513.59 g/mol, XLogP of 2.34, 12 rotatable bonds, 5 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-[2-(dihydroxymethyl)phenyl]-2-ethylanilino]-2-oxoacetic acid is sourced from PubChem (CID 166778603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).