hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate

C34H57ClN2O4 — CID 56978621

IUPAChexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(CCCC)C(=O)C(C)(C)CN)c1
InChIInChI=1S/C34H57ClN2O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-41-33(40)27-22-23-29(35)30(25-27)37-32(39)28(21-8-6-2)31(38)34(3,4)26-36/h22-23,25,28H,5-21,24,26,36H2,1-4H3,(H,37,39)
InChIKeyATPJBCAPGCEWMK-UHFFFAOYSA-N
MW593.29 g/mol
LogP9.28
Rot. Bonds24

About hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate

hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate (PubChem CID 56978621) has the molecular formula C34H57ClN2O4 and a molecular weight of 593.29 g/mol. Its IUPAC name is hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate.

Molecular Properties

Compound Namehexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
PubChem CID56978621
Molecular FormulaC34H57ClN2O4
Molecular Weight593.29 g/mol
Exact Mass592.40
IUPAC Namehexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(CCCC)C(=O)C(C)(C)CN)c1
InChIInChI=1S/C34H57ClN2O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-41-33(40)27-22-23-29(35)30(25-27)37-32(39)28(21-8-6-2)31(38)34(3,4)26-36/h22-23,25,28H,5-21,24,26,36H2,1-4H3,(H,37,39)
InChIKeyATPJBCAPGCEWMK-UHFFFAOYSA-N
XLogP9.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.29
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1-dodecoxy-1-oxohexan-2-yl) 4-chloro-3-[(2-chloro-4,4-dimethyl-3-oxopentanoyl)amino]benzoate
CID 53439592
hexadecyl 4-chloro-3-[[2-(2,3-dihydrobenzotriazol-1-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 22967892
tetradecyl 4-chloro-3-formamidobenzoate
CID 19734149
heptyl 3,4-dichlorobenzoate
CID 122397829
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
1-dodecylperoxypropan-2-yl 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-2-methyl-3-oxopropanoyl]amino]benzoate
CID 21344536
dodecyl 4-chloro-3-[[2-(4-ethoxy-3-methyl-2,5-dioxoimidazolidin-1-yl)-3-(4-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 59903027
3-[[(2S)-2-aminopentanoyl]amino]-4-chlorobenzoic acid
CID 103869558
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
(1-methoxy-1-oxopropan-2-yl) 4-chloro-3-[[3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxo-2-(4,5,6,7-tetrachlorobenzotriazol-2-yl)propanoyl]amino]benzoate
CID 20659356

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate?
The IUPAC name of hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate (CID 56978621) is hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate.
What is the SMILES notation for hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate?
The canonical SMILES for hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(CCCC)C(=O)C(C)(C)CN)c1.
What is the InChIKey of hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate?
The InChIKey is ATPJBCAPGCEWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57ClN2O4/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-24-41-33(40)27-22-23-29(35)30(25-27)37-32(39)28(21-8-6-2)31(38)34(3,4)26-36/h22-23,25,28H,5-21,24,26,36H2,1-4H3,(H,37,39).
What are the key properties of hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate?
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate has a molecular weight of 593.29 g/mol, XLogP of 9.28, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate is sourced from PubChem (CID 56978621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).