2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid

C32H45ClN2O7 — CID 67582020

IUPAC2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCCCNC(=O)C(OCCCCNc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C32H45ClN2O7/c1-22-12-14-25(19-24(22)3)11-7-5-4-6-8-17-35-31(38)29(30(32(39)40)42-21-28(36)37)41-18-10-9-16-34-26-15-13-23(2)27(33)20-26/h12-15,19-20,29-30,34H,4-11,16-18,21H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyLSZPKLFBAFWZEN-UHFFFAOYSA-N
MW605.17 g/mol
LogP5.71
Rot. Bonds21

About 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid (PubChem CID 67582020) has the molecular formula C32H45ClN2O7 and a molecular weight of 605.17 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
PubChem CID67582020
Molecular FormulaC32H45ClN2O7
Molecular Weight605.17 g/mol
Exact Mass604.29
IUPAC Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
SMILESCc1ccc(CCCCCCCNC(=O)C(OCCCCNc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C
InChIInChI=1S/C32H45ClN2O7/c1-22-12-14-25(19-24(22)3)11-7-5-4-6-8-17-35-31(38)29(30(32(39)40)42-21-28(36)37)41-18-10-9-16-34-26-15-13-23(2)27(33)20-26/h12-15,19-20,29-30,34H,4-11,16-18,21H2,1-3H3,(H,35,38)(H,36,37)(H,39,40)
InChIKeyLSZPKLFBAFWZEN-UHFFFAOYSA-N
XLogP5.71
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.17
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
CID 67581486
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
(2R,3R)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
2-(carboxymethoxy)-3-[4-(3,5-dimethylanilino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67581358
2-(carboxymethoxy)-3-[4-(2,3-dihydro-1H-inden-5-ylamino)butoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580594
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892932
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
2-(carboxymethoxy)-3-[5-(furan-3-yl)pentoxy]-4-(5-naphthalen-2-ylpentylamino)-4-oxobutanoic acid
CID 67580698
2-(carboxymethoxy)-4-(5-naphthalen-2-ylpentylamino)-4-oxo-3-(5-quinoxalin-6-ylpentoxy)butanoic acid
CID 67580841

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid (CID 67582020) is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid is Cc1ccc(CCCCCCCNC(=O)C(OCCCCNc2ccc(C)c(Cl)c2)C(OCC(=O)O)C(=O)O)cc1C.
What is the InChIKey of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid?
The InChIKey is LSZPKLFBAFWZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O7/c1-22-12-14-25(19-24(22)3)11-7-5-4-6-8-17-35-31(38)29(30(32(39)40)42-21-28(36)37)41-18-10-9-16-34-26-15-13-23(2)27(33)20-26/h12-15,19-20,29-30,34H,4-11,16-18,21H2,1-3H3,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid?
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid has a molecular weight of 605.17 g/mol, XLogP of 5.71, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67582020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).