4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

C29H33ClN2O5 — CID 11670914

IUPAC4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C29H33ClN2O5/c1-28(2,37-23-9-7-22(30)8-10-23)26(35)32-24-20-11-18-12-21(24)15-29(13-18,14-20)27(36)31-16-17-3-5-19(6-4-17)25(33)34/h3-10,18,20-21,24H,11-16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyDCBFGNRLHATVPF-UHFFFAOYSA-N
MW525.05 g/mol
LogP4.82
Rot. Bonds8

About 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 11670914) has the molecular formula C29H33ClN2O5 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
PubChem CID11670914
Molecular FormulaC29H33ClN2O5
Molecular Weight525.05 g/mol
Exact Mass524.21
IUPAC Name4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIInChI=1S/C29H33ClN2O5/c1-28(2,37-23-9-7-22(30)8-10-23)26(35)32-24-20-11-18-12-21(24)15-29(13-18,14-20)27(36)31-16-17-3-5-19(6-4-17)25(33)34/h3-10,18,20-21,24H,11-16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34)
InChIKeyDCBFGNRLHATVPF-UHFFFAOYSA-N
XLogP4.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (CID 11670914) is 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2.
What is the InChIKey of 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DCBFGNRLHATVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O5/c1-28(2,37-23-9-7-22(30)8-10-23)26(35)32-24-20-11-18-12-21(24)15-29(13-18,14-20)27(36)31-16-17-3-5-19(6-4-17)25(33)34/h3-10,18,20-21,24H,11-16H2,1-2H3,(H,31,36)(H,32,35)(H,33,34).
What are the key properties of 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 525.05 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11670914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).