2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid

C42H46Cl4N4O8 — CID 88894500

IUPAC2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid
SMILESCCCCCC(NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1)NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C42H46Cl4N4O8/c1-6-7-8-9-36(47-39(55)49(24-26-10-20-32(43)34(45)22-26)28-12-16-30(17-13-28)57-41(2,3)37(51)52)48-40(56)50(25-27-11-21-33(44)35(46)23-27)29-14-18-31(19-15-29)58-42(4,5)38(53)54/h10-23,36H,6-9,24-25H2,1-5H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)
InChIKeyIASFTLOKQGQMRG-UHFFFAOYSA-N
MW876.66 g/mol
LogP10.82
Rot. Bonds18

About 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid

2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid (PubChem CID 88894500) has the molecular formula C42H46Cl4N4O8 and a molecular weight of 876.66 g/mol. Its IUPAC name is 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid
PubChem CID88894500
Molecular FormulaC42H46Cl4N4O8
Molecular Weight876.66 g/mol
Exact Mass874.21
IUPAC Name2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid
SMILESCCCCCC(NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1)NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C42H46Cl4N4O8/c1-6-7-8-9-36(47-39(55)49(24-26-10-20-32(43)34(45)22-26)28-12-16-30(17-13-28)57-41(2,3)37(51)52)48-40(56)50(25-27-11-21-33(44)35(46)23-27)29-14-18-31(19-15-29)58-42(4,5)38(53)54/h10-23,36H,6-9,24-25H2,1-5H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54)
InChIKeyIASFTLOKQGQMRG-UHFFFAOYSA-N
XLogP10.82
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.66
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide
CID 142120865
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
2-methyl-2-[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl-propylamino]phenoxy]propanoic acid
CID 71816237
1-(3,4-dichlorophenyl)heptan-2-ylhydrazine
CID 105210910
2-methyl-2-[4-[1-oxo-1-(pentylamino)propan-2-yl]phenoxy]propanoic acid
CID 67636991
N-[(3,4-dichlorophenyl)methyl]-2-ethylnonanamide
CID 150273254
butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
CID 67636937
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521
N-[(3,4-dichlorophenyl)methyl]-N-nonan-5-ylbutanamide
CID 71106725

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid (CID 88894500) is 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid is CCCCCC(NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1)NC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is IASFTLOKQGQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46Cl4N4O8/c1-6-7-8-9-36(47-39(55)49(24-26-10-20-32(43)34(45)22-26)28-12-16-30(17-13-28)57-41(2,3)37(51)52)48-40(56)50(25-27-11-21-33(44)35(46)23-27)29-14-18-31(19-15-29)58-42(4,5)38(53)54/h10-23,36H,6-9,24-25H2,1-5H3,(H,47,55)(H,48,56)(H,51,52)(H,53,54).
What are the key properties of 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid?
2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 876.66 g/mol, XLogP of 10.82, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[[4-(2-carboxypropan-2-yloxy)phenyl]-[(3,4-dichlorophenyl)methyl]carbamoyl]amino]hexylcarbamoyl-[(3,4-dichlorophenyl)methyl]amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 88894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).