(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide

C25H40N2O6S2 — CID 70338359

IUPAC(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2cc(CS(C)(=O)=O)ccc2CS(C)(=O)=O)CC1)C1CCC1
InChIInChI=1S/C25H40N2O6S2/c1-27(23-5-4-6-23)25(28)24(26)20-10-7-18(8-11-20)14-33-15-22-13-19(16-34(2,29)30)9-12-21(22)17-35(3,31)32/h9,12-13,18,20,23-24H,4-8,10-11,14-17,26H2,1-3H3/t18?,20?,24-/m0/s1
InChIKeyWTIGQBQLOXOOMS-IWRZYZMASA-N
MW528.74 g/mol
LogP2.44
Rot. Bonds11

About (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide

(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide (PubChem CID 70338359) has the molecular formula C25H40N2O6S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
PubChem CID70338359
Molecular FormulaC25H40N2O6S2
Molecular Weight528.74 g/mol
Exact Mass528.23
IUPAC Name(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2cc(CS(C)(=O)=O)ccc2CS(C)(=O)=O)CC1)C1CCC1
InChIInChI=1S/C25H40N2O6S2/c1-27(23-5-4-6-23)25(28)24(26)20-10-7-18(8-11-20)14-33-15-22-13-19(16-34(2,29)30)9-12-21(22)17-35(3,31)32/h9,12-13,18,20,23-24H,4-8,10-11,14-17,26H2,1-3H3/t18?,20?,24-/m0/s1
InChIKeyWTIGQBQLOXOOMS-IWRZYZMASA-N
XLogP2.44
TPSA123.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The IUPAC name of (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide (CID 70338359) is (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide.
What is the SMILES notation for (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The canonical SMILES for (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide is CN(C(=O)[C@@H](N)C1CCC(COCc2cc(CS(C)(=O)=O)ccc2CS(C)(=O)=O)CC1)C1CCC1.
What is the InChIKey of (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
The InChIKey is WTIGQBQLOXOOMS-IWRZYZMASA-N. The full InChI is InChI=1S/C25H40N2O6S2/c1-27(23-5-4-6-23)25(28)24(26)20-10-7-18(8-11-20)14-33-15-22-13-19(16-34(2,29)30)9-12-21(22)17-35(3,31)32/h9,12-13,18,20,23-24H,4-8,10-11,14-17,26H2,1-3H3/t18?,20?,24-/m0/s1.
What are the key properties of (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide?
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide has a molecular weight of 528.74 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide is sourced from PubChem (CID 70338359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).