methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate

C27H29N5O4S — CID 3198677

IUPACmethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)cc1
InChIInChI=1S/C27H29N5O4S/c1-18(2)14-15-28-26(34)25(23-9-6-16-37-23)32(20-12-10-19(11-13-20)27(35)36-3)24(33)17-31-22-8-5-4-7-21(22)29-30-31/h4-13,16,18,25H,14-15,17H2,1-3H3,(H,28,34)
InChIKeyYWCKXZNTZSGKDK-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.22
Rot. Bonds10

About methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (PubChem CID 3198677) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
PubChem CID3198677
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)cc1
InChIInChI=1S/C27H29N5O4S/c1-18(2)14-15-28-26(34)25(23-9-6-16-37-23)32(20-12-10-19(11-13-20)27(35)36-3)24(33)17-31-22-8-5-4-7-21(22)29-30-31/h4-13,16,18,25H,14-15,17H2,1-3H3,(H,28,34)
InChIKeyYWCKXZNTZSGKDK-UHFFFAOYSA-N
XLogP4.22
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (CID 3198677) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is COC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCCC(C)C)c2cccs2)cc1.
What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The InChIKey is YWCKXZNTZSGKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-18(2)14-15-28-26(34)25(23-9-6-16-37-23)32(20-12-10-19(11-13-20)27(35)36-3)24(33)17-31-22-8-5-4-7-21(22)29-30-31/h4-13,16,18,25H,14-15,17H2,1-3H3,(H,28,34).
What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate has a molecular weight of 519.63 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is sourced from PubChem (CID 3198677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).