sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate

C33H32NNaO3 — CID 23679799

IUPACsodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)CC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C33H33NO3.Na/c1-2-3-14-32(35)34(24-31(28-10-6-4-7-11-28)29-12-8-5-9-13-29)23-25-15-17-26(18-16-25)27-19-21-30(22-20-27)33(36)37;/h4-13,15-22,31H,2-3,14,23-24H2,1H3,(H,36,37);/q;+1/p-1
InChIKeySLKKKKFRNXNZLN-UHFFFAOYSA-M
MW513.61 g/mol
LogP3.07
Rot. Bonds11

About sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate

sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate (PubChem CID 23679799) has the molecular formula C33H32NNaO3 and a molecular weight of 513.61 g/mol. Its IUPAC name is sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namesodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate
PubChem CID23679799
Molecular FormulaC33H32NNaO3
Molecular Weight513.61 g/mol
Exact Mass513.23
IUPAC Namesodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)CC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C33H33NO3.Na/c1-2-3-14-32(35)34(24-31(28-10-6-4-7-11-28)29-12-8-5-9-13-29)23-25-15-17-26(18-16-25)27-19-21-30(22-20-27)33(36)37;/h4-13,15-22,31H,2-3,14,23-24H2,1H3,(H,36,37);/q;+1/p-1
InChIKeySLKKKKFRNXNZLN-UHFFFAOYSA-M
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566
sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
CID 23713087
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
N,N'-dibenzyl-N,N'-diethylpentanediamide
CID 68902262
sodium 4-decylbenzoate
CID 68743346
4-[[butyl(pentanoyl)amino]methyl]-N-hydroxybenzamide
CID 169452194
CID 101297352
CID 101297352
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
N-(3-amino-3-sulfanylidenepropyl)-N-benzylpentanamide
CID 82103781
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-N-nitrosopentanamide
CID 102399989

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate?
The IUPAC name of sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate (CID 23679799) is sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate.
What is the SMILES notation for sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate?
The canonical SMILES for sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate is CCCCC(=O)N(Cc1ccc(-c2ccc(C(=O)[O-])cc2)cc1)CC(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate?
The InChIKey is SLKKKKFRNXNZLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H33NO3.Na/c1-2-3-14-32(35)34(24-31(28-10-6-4-7-11-28)29-12-8-5-9-13-29)23-25-15-17-26(18-16-25)27-19-21-30(22-20-27)33(36)37;/h4-13,15-22,31H,2-3,14,23-24H2,1H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate?
sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate has a molecular weight of 513.61 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[[2,2-diphenylethyl(pentanoyl)amino]methyl]phenyl]benzoate is sourced from PubChem (CID 23679799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).