1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

C29H36N4O4S — CID 51037811

IUPAC1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1C)c1nnc(-c2cc(C)c(OCCN3CCCC3C(=O)O)c(C)c2)s1
InChIInChI=1S/C29H36N4O4S/c1-5-6-14-33(27(34)23-11-8-7-10-19(23)2)29-31-30-26(38-29)22-17-20(3)25(21(4)18-22)37-16-15-32-13-9-12-24(32)28(35)36/h7-8,10-11,17-18,24H,5-6,9,12-16H2,1-4H3,(H,35,36)
InChIKeyDKTOVBABGZGAQW-UHFFFAOYSA-N
MW536.70 g/mol
LogP5.51
Rot. Bonds11

About 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 51037811) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID51037811
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESCCCCN(C(=O)c1ccccc1C)c1nnc(-c2cc(C)c(OCCN3CCCC3C(=O)O)c(C)c2)s1
InChIInChI=1S/C29H36N4O4S/c1-5-6-14-33(27(34)23-11-8-7-10-19(23)2)29-31-30-26(38-29)22-17-20(3)25(21(4)18-22)37-16-15-32-13-9-12-24(32)28(35)36/h7-8,10-11,17-18,24H,5-6,9,12-16H2,1-4H3,(H,35,36)
InChIKeyDKTOVBABGZGAQW-UHFFFAOYSA-N
XLogP5.51
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 51037811) is 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is CCCCN(C(=O)c1ccccc1C)c1nnc(-c2cc(C)c(OCCN3CCCC3C(=O)O)c(C)c2)s1.
What is the InChIKey of 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DKTOVBABGZGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-5-6-14-33(27(34)23-11-8-7-10-19(23)2)29-31-30-26(38-29)22-17-20(3)25(21(4)18-22)37-16-15-32-13-9-12-24(32)28(35)36/h7-8,10-11,17-18,24H,5-6,9,12-16H2,1-4H3,(H,35,36).
What are the key properties of 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 536.70 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51037811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).