2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid

C29H38Cl2N2O7 — CID 67581486

IUPAC2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
SMILESCc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc(Cl)cc2)C(OCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C29H38Cl2N2O7/c1-20-9-14-23(18-24(20)31)32-15-6-7-17-39-26(27(29(37)38)40-19-25(34)35)28(36)33-16-5-3-2-4-8-21-10-12-22(30)13-11-21/h9-14,18,26-27,32H,2-8,15-17,19H2,1H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyLAHKOUBGKHYGFV-UHFFFAOYSA-N
MW597.54 g/mol
LogP5.35
Rot. Bonds20

About 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid

2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid (PubChem CID 67581486) has the molecular formula C29H38Cl2N2O7 and a molecular weight of 597.54 g/mol. Its IUPAC name is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
PubChem CID67581486
Molecular FormulaC29H38Cl2N2O7
Molecular Weight597.54 g/mol
Exact Mass596.21
IUPAC Name2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid
SMILESCc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc(Cl)cc2)C(OCC(=O)O)C(=O)O)cc1Cl
InChIInChI=1S/C29H38Cl2N2O7/c1-20-9-14-23(18-24(20)31)32-15-6-7-17-39-26(27(29(37)38)40-19-25(34)35)28(36)33-16-5-3-2-4-8-21-10-12-22(30)13-11-21/h9-14,18,26-27,32H,2-8,15-17,19H2,1H3,(H,33,36)(H,34,35)(H,37,38)
InChIKeyLAHKOUBGKHYGFV-UHFFFAOYSA-N
XLogP5.35
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.54
LogP ≤ 55.35
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-[7-(3,4-dimethylphenyl)heptylamino]-4-oxobutanoic acid
CID 67582020
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-(6-naphthalen-2-ylhexylamino)-4-oxobutanoic acid
CID 67580607
2-(carboxymethoxy)-4-[5-(3-chloro-4-methylphenyl)pentylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67582387
2-(carboxymethoxy)-4-[4-(naphthalen-2-ylamino)butylamino]-3-(5-naphthalen-2-ylpentoxy)-4-oxobutanoic acid
CID 67582014
2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-[7-(4-methylphenyl)heptylamino]-4-oxobutanoic acid
CID 67612210
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)-2-(carboxymethoxy)-4-[5-(3,4-dimethylanilino)pentyl-methylamino]-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 67580800
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
4-[5-(1-benzothiophen-6-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892963
(2R,3R)-4-[5-(1-benzothiophen-5-ylamino)pentyl-methylamino]-2-(carboxymethoxy)-3-[5-(3,4-dimethylphenyl)pentoxy]-4-oxobutanoic acid
CID 139892932

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid (CID 67581486) is 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid is Cc1ccc(NCCCCOC(C(=O)NCCCCCCc2ccc(Cl)cc2)C(OCC(=O)O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid?
The InChIKey is LAHKOUBGKHYGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O7/c1-20-9-14-23(18-24(20)31)32-15-6-7-17-39-26(27(29(37)38)40-19-25(34)35)28(36)33-16-5-3-2-4-8-21-10-12-22(30)13-11-21/h9-14,18,26-27,32H,2-8,15-17,19H2,1H3,(H,33,36)(H,34,35)(H,37,38).
What are the key properties of 2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid?
2-(carboxymethoxy)-3-[4-(3-chloro-4-methylanilino)butoxy]-4-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid has a molecular weight of 597.54 g/mol, XLogP of 5.35, 20 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-[6-(4-chlorophenyl)hexylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).