(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

C27H30N2O4S — CID 55641802

IUPAC(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30N2O4S/c28-25(31)21-5-3-4-17(11-21)15-33-26(32)22-6-1-2-7-23(22)34-16-24(30)29-27-12-18-8-19(13-27)10-20(9-18)14-27/h1-7,11,18-20H,8-10,12-16H2,(H2,28,31)(H,29,30)
InChIKeyOVVFMZJJPXWLIF-UHFFFAOYSA-N
MW478.61 g/mol
LogP4.32
Rot. Bonds8

About (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate

(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 55641802) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID55641802
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C27H30N2O4S/c28-25(31)21-5-3-4-17(11-21)15-33-26(32)22-6-1-2-7-23(22)34-16-24(30)29-27-12-18-8-19(13-27)10-20(9-18)14-27/h1-7,11,18-20H,8-10,12-16H2,(H2,28,31)(H,29,30)
InChIKeyOVVFMZJJPXWLIF-UHFFFAOYSA-N
XLogP4.32
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16577369
2-phenoxyethyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502168
[2-(dimethylamino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502171
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502255
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502187
[2-(1-adamantylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502283
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502182
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502162
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-benzyl-N-methylbenzamide
CID 112760151
4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26909849
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate
CID 16502249
2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 26409410

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate (CID 55641802) is (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is NC(=O)c1cccc(COC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is OVVFMZJJPXWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S/c28-25(31)21-5-3-4-17(11-21)15-33-26(32)22-6-1-2-7-23(22)34-16-24(30)29-27-12-18-8-19(13-27)10-20(9-18)14-27/h1-7,11,18-20H,8-10,12-16H2,(H2,28,31)(H,29,30).
What are the key properties of (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate?
(3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 478.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-[2-(1-adamantylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 55641802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).