2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C33H38N4O6 — CID 142627258

IUPAC2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCN(C(=O)COc1ccccc1N(CCC1CCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H38N4O6/c1-36(27-14-3-2-4-15-27)31(39)23-43-29-17-8-7-16-28(29)37(19-18-24-10-5-6-11-24)30(38)22-34-33(42)35-26-13-9-12-25(20-26)21-32(40)41/h2-4,7-9,12-17,20,24H,5-6,10-11,18-19,21-23H2,1H3,(H,40,41)(H2,34,35,42)
InChIKeyVALIITSPVBNSIH-UHFFFAOYSA-N
MW586.69 g/mol
LogP5.09
Rot. Bonds13

About 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 142627258) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
PubChem CID142627258
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
SMILESCN(C(=O)COc1ccccc1N(CCC1CCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C33H38N4O6/c1-36(27-14-3-2-4-15-27)31(39)23-43-29-17-8-7-16-28(29)37(19-18-24-10-5-6-11-24)30(38)22-34-33(42)35-26-13-9-12-25(20-26)21-32(40)41/h2-4,7-9,12-17,20,24H,5-6,10-11,18-19,21-23H2,1H3,(H,40,41)(H2,34,35,42)
InChIKeyVALIITSPVBNSIH-UHFFFAOYSA-N
XLogP5.09
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70260611
2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10531305
2-[3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(cyclohexylmethyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70259004
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-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 10507608
2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70258887
2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256527
2-[3-[[2-[N-(cyclohexylmethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256634
methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
CID 70256612
2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 70256547
[2-[[3-(carboxymethyl)phenyl]carbamoylamino]acetyl]-cyclopentyl-methyl-[2-[2-(N-methylanilino)-2-oxoethoxy]phenyl]azanium
CID 70260099
3-[[2-[N-(cyclohexylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70260098

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 142627258) is 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1ccccc1N(CCC1CCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1.
What is the InChIKey of 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
The InChIKey is VALIITSPVBNSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-36(27-14-3-2-4-15-27)31(39)23-43-29-17-8-7-16-28(29)37(19-18-24-10-5-6-11-24)30(38)22-34-33(42)35-26-13-9-12-25(20-26)21-32(40)41/h2-4,7-9,12-17,20,24H,5-6,10-11,18-19,21-23H2,1H3,(H,40,41)(H2,34,35,42).
What are the key properties of 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?
2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 586.69 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[N-(2-cyclopentylethyl)-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 142627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).