3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

C35H40N4O4S — CID 20637063

IUPAC3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc2sc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)nc2c1
InChIInChI=1S/C35H40N4O4S/c1-35(2,3)27-15-18-30-29(21-27)37-33(44-30)38-34(43)39(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)36-20-19-31(40)41/h9-18,21,24H,4-8,19-20,22H2,1-3H3,(H,36,42)(H,40,41)(H,37,38,43)
InChIKeyAJZMIBGXTRGQAH-UHFFFAOYSA-N
MW612.80 g/mol
LogP8.08
Rot. Bonds9

About 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20637063) has the molecular formula C35H40N4O4S and a molecular weight of 612.80 g/mol. Its IUPAC name is 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20637063
Molecular FormulaC35H40N4O4S
Molecular Weight612.80 g/mol
Exact Mass612.28
IUPAC Name3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc2sc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)nc2c1
InChIInChI=1S/C35H40N4O4S/c1-35(2,3)27-15-18-30-29(21-27)37-33(44-30)38-34(43)39(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)36-20-19-31(40)41/h9-18,21,24H,4-8,19-20,22H2,1-3H3,(H,36,42)(H,40,41)(H,37,38,43)
InChIKeyAJZMIBGXTRGQAH-UHFFFAOYSA-N
XLogP8.08
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[N-[[6-bromo-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 10122861
4-[[4-tert-butyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;4-[[4-cyclohexyl-N-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 159159439
4-[[4-tert-butyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(4,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[4-cyclohexyl-N-[(5,7-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 160573336
(2R)-3-[[4-[[4-cyclohexyl-N-[(5,6-dichloro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062686
3-[[4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid
CID 18347014
3-[[4-[[4-cyclohexyl-N-[(3-iodophenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10232868
3-[[4-[[4-cyclohexyl-N-[(3-hydroxyphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142140685
3-[[4-[3-[(5-bromo-1,3-benzothiazol-2-yl)amino]-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742356
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 20637044
3-[[4-[(N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-cyclohexylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496509
3-[[4-[[4-(cyclohexen-1-yl)-N-[[7-methoxy-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 10122342
4-[[4-cyclohexyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550036

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid (CID 20637063) is 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc2sc(NC(=O)N(Cc3ccc(C(=O)NCCC(=O)O)cc3)c3ccc(C4CCCCC4)cc3)nc2c1.
What is the InChIKey of 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is AJZMIBGXTRGQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4S/c1-35(2,3)27-15-18-30-29(21-27)37-33(44-30)38-34(43)39(28-16-13-25(14-17-28)24-7-5-4-6-8-24)22-23-9-11-26(12-10-23)32(42)36-20-19-31(40)41/h9-18,21,24H,4-8,19-20,22H2,1-3H3,(H,36,42)(H,40,41)(H,37,38,43).
What are the key properties of 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 612.80 g/mol, XLogP of 8.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[(5-tert-butyl-1,3-benzothiazol-2-yl)carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20637063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).