3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid

C34H40N4O6 — CID 70260098

IUPAC3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2N(CC2CCCCC2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C34H40N4O6/c1-23-16-24(2)18-28(17-23)37(3)32(40)22-44-30-15-8-7-14-29(30)38(21-25-10-5-4-6-11-25)31(39)20-35-34(43)36-27-13-9-12-26(19-27)33(41)42/h7-9,12-19,25H,4-6,10-11,20-22H2,1-3H3,(H,41,42)(H2,35,36,43)
InChIKeyRXOGZQYFSPBNPL-UHFFFAOYSA-N
MW600.72 g/mol
LogP5.78
Rot. Bonds11

About 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid

3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 70260098) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
PubChem CID70260098
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Name3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
SMILESCc1cc(C)cc(N(C)C(=O)COc2ccccc2N(CC2CCCCC2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C34H40N4O6/c1-23-16-24(2)18-28(17-23)37(3)32(40)22-44-30-15-8-7-14-29(30)38(21-25-10-5-4-6-11-25)31(39)20-35-34(43)36-27-13-9-12-26(19-27)33(41)42/h7-9,12-19,25H,4-6,10-11,20-22H2,1-3H3,(H,41,42)(H2,35,36,43)
InChIKeyRXOGZQYFSPBNPL-UHFFFAOYSA-N
XLogP5.78
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70260033
2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259107
[2-[(3-carboxyphenyl)carbamoylamino]acetyl]-cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azanium
CID 70260096
2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259004
methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70256612
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 142627258
3-[[2-[cyclohexyl-methyl-[2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]azaniumyl]-2-oxoethyl]carbamoylamino]benzoate
CID 70260612
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634
2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10531305
tert-butyl 2-[3-[[2-[2-[2-(N,3-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]propanoate
CID 174377270
2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611
N-[2-(N-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-[3-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]phenyl]acetamide
CID 10817669

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid (CID 70260098) is 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid is Cc1cc(C)cc(N(C)C(=O)COc2ccccc2N(CC2CCCCC2)C(=O)CNC(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid?
The InChIKey is RXOGZQYFSPBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-23-16-24(2)18-28(17-23)37(3)32(40)22-44-30-15-8-7-14-29(30)38(21-25-10-5-4-6-11-25)31(39)20-35-34(43)36-27-13-9-12-26(19-27)33(41)42/h7-9,12-19,25H,4-6,10-11,20-22H2,1-3H3,(H,41,42)(H2,35,36,43).
What are the key properties of 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid?
3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 600.72 g/mol, XLogP of 5.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70260098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).