N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide

C22H37N3O3S3 — CID 176584956

IUPACN-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NC12CC3CC(NC(=O)CSCC)(C1)CC(NC(=O)CSCC)(C3)C2
InChIInChI=1S/C22H37N3O3S3/c1-4-29-10-17(26)23-20-7-16-8-21(13-20,24-18(27)11-30-5-2)15-22(9-16,14-20)25-19(28)12-31-6-3/h16H,4-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLMYGFPQFNPWKRU-UHFFFAOYSA-N
MW487.76 g/mol
LogP2.81
Rot. Bonds12

About N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide

N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide (PubChem CID 176584956) has the molecular formula C22H37N3O3S3 and a molecular weight of 487.76 g/mol. Its IUPAC name is N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide.

Molecular Properties

Compound NameN-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide
PubChem CID176584956
Molecular FormulaC22H37N3O3S3
Molecular Weight487.76 g/mol
Exact Mass487.20
IUPAC NameN-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide
SMILESCCSCC(=O)NC12CC3CC(NC(=O)CSCC)(C1)CC(NC(=O)CSCC)(C3)C2
InChIInChI=1S/C22H37N3O3S3/c1-4-29-10-17(26)23-20-7-16-8-21(13-20,24-18(27)11-30-5-2)15-22(9-16,14-20)25-19(28)12-31-6-3/h16H,4-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyLMYGFPQFNPWKRU-UHFFFAOYSA-N
XLogP2.81
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.76
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide?
The IUPAC name of N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide (CID 176584956) is N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide.
What is the SMILES notation for N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide?
The canonical SMILES for N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide is CCSCC(=O)NC12CC3CC(NC(=O)CSCC)(C1)CC(NC(=O)CSCC)(C3)C2.
What is the InChIKey of N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide?
The InChIKey is LMYGFPQFNPWKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S3/c1-4-29-10-17(26)23-20-7-16-8-21(13-20,24-18(27)11-30-5-2)15-22(9-16,14-20)25-19(28)12-31-6-3/h16H,4-15H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide?
N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide has a molecular weight of 487.76 g/mol, XLogP of 2.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(2-ethylsulfanylacetyl)amino]-1-adamantyl]-2-ethylsulfanylacetamide is sourced from PubChem (CID 176584956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).