3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

C27H32N4O7S — CID 10187714

IUPAC3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1
InChIInChI=1S/C27H32N4O7S/c1-31(2)14-5-9-26(33)29-20-10-11-25(39(36,37)30-21(18-32)17-27(34)35)24(16-20)38-15-12-19-6-3-8-23-22(19)7-4-13-28-23/h3-4,6-8,10-11,13,16,18,21,30H,5,9,12,14-15,17H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyCLIUKPKINVXQTL-UHFFFAOYSA-N
MW556.64 g/mol
LogP2.46
Rot. Bonds15

About 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 10187714) has the molecular formula C27H32N4O7S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID10187714
Molecular FormulaC27H32N4O7S
Molecular Weight556.64 g/mol
Exact Mass556.20
IUPAC Name3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
SMILESCN(C)CCCC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1
InChIInChI=1S/C27H32N4O7S/c1-31(2)14-5-9-26(33)29-20-10-11-25(39(36,37)30-21(18-32)17-27(34)35)24(16-20)38-15-12-19-6-3-8-23-22(19)7-4-13-28-23/h3-4,6-8,10-11,13,16,18,21,30H,5,9,12,14-15,17H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyCLIUKPKINVXQTL-UHFFFAOYSA-N
XLogP2.46
TPSA155.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 10187714) is 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is CN(C)CCCC(=O)Nc1ccc(S(=O)(=O)NC(C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1.
What is the InChIKey of 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is CLIUKPKINVXQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7S/c1-31(2)14-5-9-26(33)29-20-10-11-25(39(36,37)30-21(18-32)17-27(34)35)24(16-20)38-15-12-19-6-3-8-23-22(19)7-4-13-28-23/h3-4,6-8,10-11,13,16,18,21,30H,5,9,12,14-15,17H2,1-2H3,(H,29,33)(H,34,35).
What are the key properties of 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 556.64 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10187714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).