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

C27H29N5O4S — CID 3198908

IUPACmethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H29N5O4S/c1-5-27(2,3)28-25(34)24(22-11-8-16-37-22)32(19-14-12-18(13-15-19)26(35)36-4)23(33)17-31-21-10-7-6-9-20(21)29-30-31/h6-16,24H,5,17H2,1-4H3,(H,28,34)
InChIKeyJCPDCRQQJVOFJJ-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.36
Rot. Bonds9

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

methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (PubChem CID 3198908) 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-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
PubChem CID3198908
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Namemethyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate
SMILESCCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C27H29N5O4S/c1-5-27(2,3)28-25(34)24(22-11-8-16-37-22)32(19-14-12-18(13-15-19)26(35)36-4)23(33)17-31-21-10-7-6-9-20(21)29-30-31/h6-16,24H,5,17H2,1-4H3,(H,28,34)
InChIKeyJCPDCRQQJVOFJJ-UHFFFAOYSA-N
XLogP4.36
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-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-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate (CID 3198908) is methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is CCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
The InChIKey is JCPDCRQQJVOFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-5-27(2,3)28-25(34)24(22-11-8-16-37-22)32(19-14-12-18(13-15-19)26(35)36-4)23(33)17-31-21-10-7-6-9-20(21)29-30-31/h6-16,24H,5,17H2,1-4H3,(H,28,34).
What are the key properties of methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate?
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[2-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate has a molecular weight of 519.63 g/mol, XLogP of 4.36, 9 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-(2-methylbutan-2-ylamino)-2-oxo-1-thiophen-2-ylethyl]amino]benzoate is sourced from PubChem (CID 3198908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).