tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate

C28H34N4O8S — CID 86588227

IUPACtert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C28H34N4O8S/c1-28(2,3)40-25(33)17-22(27(35)32(4)38-5)31-41(36,37)24-12-11-19(26(29)34)16-23(24)39-15-13-18-8-6-10-21-20(18)9-7-14-30-21/h6-12,14,16,22,31H,13,15,17H2,1-5H3,(H2,29,34)
InChIKeyHXGVHSBTLPIOIJ-UHFFFAOYSA-N
MW586.67 g/mol
LogP2.35
Rot. Bonds12

About tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate

tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate (PubChem CID 86588227) has the molecular formula C28H34N4O8S and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
PubChem CID86588227
Molecular FormulaC28H34N4O8S
Molecular Weight586.67 g/mol
Exact Mass586.21
IUPAC Nametert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
SMILESCON(C)C(=O)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12
InChIInChI=1S/C28H34N4O8S/c1-28(2,3)40-25(33)17-22(27(35)32(4)38-5)31-41(36,37)24-12-11-19(26(29)34)16-23(24)39-15-13-18-8-6-10-21-20(18)9-7-14-30-21/h6-12,14,16,22,31H,13,15,17H2,1-5H3,(H2,29,34)
InChIKeyHXGVHSBTLPIOIJ-UHFFFAOYSA-N
XLogP2.35
TPSA167.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoic acid
CID 22503995
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
CID 86588234
tert-butyl (2S)-2-[[4-(dimethylamino)-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588208
(3R)-3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 10139954
3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-3-cyanopropanoic acid
CID 22504167
3-[[4-amino-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-(methylamino)-4-oxobutanoic acid
CID 22504245
tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate
CID 86588230
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
CID 102301370
tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate
CID 87969955
tert-butyl (3S)-3-[[2-(2-naphthalen-1-ylethoxy)-4-pyrrolidin-1-ylphenyl]sulfonylamino]-4-oxobutanoate
CID 86588220
(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
3-[[4-[4-(dimethylamino)butanoylamino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 10187714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate (CID 86588227) is tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate is CON(C)C(=O)C(CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(C(N)=O)cc1OCCc1cccc2ncccc12.
What is the InChIKey of tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
The InChIKey is HXGVHSBTLPIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O8S/c1-28(2,3)40-25(33)17-22(27(35)32(4)38-5)31-41(36,37)24-12-11-19(26(29)34)16-23(24)39-15-13-18-8-6-10-21-20(18)9-7-14-30-21/h6-12,14,16,22,31H,13,15,17H2,1-5H3,(H2,29,34).
What are the key properties of tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate?
tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate has a molecular weight of 586.67 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 86588227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).