ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate

C34H46N2O3S — CID 140500758

IUPACethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1
InChIInChI=1S/C34H46N2O3S/c1-3-5-6-7-8-17-36(33(38)35-34-22-26-18-27(23-34)20-28(19-26)24-34)29-11-15-31(16-12-29)40-30-13-9-25(10-14-30)21-32(37)39-4-2/h9-16,26-28H,3-8,17-24H2,1-2H3,(H,35,38)
InChIKeyNYIALXATWZQSSR-UHFFFAOYSA-N
MW562.82 g/mol
LogP8.40
Rot. Bonds13

About ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate

ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate (PubChem CID 140500758) has the molecular formula C34H46N2O3S and a molecular weight of 562.82 g/mol. Its IUPAC name is ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
PubChem CID140500758
Molecular FormulaC34H46N2O3S
Molecular Weight562.82 g/mol
Exact Mass562.32
IUPAC Nameethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate
SMILESCCCCCCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1
InChIInChI=1S/C34H46N2O3S/c1-3-5-6-7-8-17-36(33(38)35-34-22-26-18-27(23-34)20-28(19-26)24-34)29-11-15-31(16-12-29)40-30-13-9-25(10-14-30)21-32(37)39-4-2/h9-16,26-28H,3-8,17-24H2,1-2H3,(H,35,38)
InChIKeyNYIALXATWZQSSR-UHFFFAOYSA-N
XLogP8.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate (CID 140500758) is ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate is CCCCCCCN(C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Sc2ccc(CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate?
The InChIKey is NYIALXATWZQSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3S/c1-3-5-6-7-8-17-36(33(38)35-34-22-26-18-27(23-34)20-28(19-26)24-34)29-11-15-31(16-12-29)40-30-13-9-25(10-14-30)21-32(37)39-4-2/h9-16,26-28H,3-8,17-24H2,1-2H3,(H,35,38).
What are the key properties of ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate?
ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate has a molecular weight of 562.82 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[1-adamantylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl]acetate is sourced from PubChem (CID 140500758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).