4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid

C28H35N3O2S — CID 53199018

IUPAC4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCSC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O2S/c32-26(33)24-6-8-25(9-7-24)31-27(29-11-10-20-4-2-1-3-5-20)30-12-13-34-28-17-21-14-22(18-28)16-23(15-21)19-28/h1-9,21-23H,10-19H2,(H,32,33)(H2,29,30,31)
InChIKeyHYTYKNCCSIWPKG-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.69
Rot. Bonds9

About 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid

4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid (PubChem CID 53199018) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
PubChem CID53199018
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C(=N/CCSC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O2S/c32-26(33)24-6-8-25(9-7-24)31-27(29-11-10-20-4-2-1-3-5-20)30-12-13-34-28-17-21-14-22(18-28)16-23(15-21)19-28/h1-9,21-23H,10-19H2,(H,32,33)(H2,29,30,31)
InChIKeyHYTYKNCCSIWPKG-UHFFFAOYSA-N
XLogP5.69
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The IUPAC name of 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid (CID 53199018) is 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The canonical SMILES for 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid is O=C(O)c1ccc(N/C(=N/CCSC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1.
What is the InChIKey of 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
The InChIKey is HYTYKNCCSIWPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c32-26(33)24-6-8-25(9-7-24)31-27(29-11-10-20-4-2-1-3-5-20)30-12-13-34-28-17-21-14-22(18-28)16-23(15-21)19-28/h1-9,21-23H,10-19H2,(H,32,33)(H2,29,30,31).
What are the key properties of 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid?
4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid has a molecular weight of 477.67 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[2-(1-adamantylsulfanyl)ethyl]-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid is sourced from PubChem (CID 53199018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).