4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

C27H32N2O4S — CID 21099730

IUPAC4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1cccs1
InChIInChI=1S/C27H32N2O4S/c1-26(2,21-4-3-9-34-21)24(32)29-22-19-10-17-11-20(22)14-27(12-17,13-19)25(33)28-15-16-5-7-18(8-6-16)23(30)31/h3-9,17,19-20,22H,10-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyVSQUVOMHEOPPSB-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.35
Rot. Bonds7

About 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid

4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 21099730) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
PubChem CID21099730
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1cccs1
InChIInChI=1S/C27H32N2O4S/c1-26(2,21-4-3-9-34-21)24(32)29-22-19-10-17-11-20(22)14-27(12-17,13-19)25(33)28-15-16-5-7-18(8-6-16)23(30)31/h3-9,17,19-20,22H,10-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31)
InChIKeyVSQUVOMHEOPPSB-UHFFFAOYSA-N
XLogP4.35
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid (CID 21099730) is 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2)c1cccs1.
What is the InChIKey of 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is VSQUVOMHEOPPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-26(2,21-4-3-9-34-21)24(32)29-22-19-10-17-11-20(22)14-27(12-17,13-19)25(33)28-15-16-5-7-18(8-6-16)23(30)31/h3-9,17,19-20,22H,10-15H2,1-2H3,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid?
4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 480.63 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]adamantane-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 21099730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).