N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide

C22H46N2O3S — CID 174250840

IUPACN-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide
SMILESCOC(C)(C)CCOC(C)(C)CC(=O)N(CC(C)(C)N)C(C)(C)CC(C)(C)S
InChIInChI=1S/C22H46N2O3S/c1-18(2,23)16-24(19(3,4)15-22(9,10)28)17(25)14-21(7,8)27-13-12-20(5,6)26-11/h28H,12-16,23H2,1-11H3
InChIKeyTXNNDVLZBFDEIE-UHFFFAOYSA-N
MW418.69 g/mol
LogP4.43
Rot. Bonds12

About N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide

N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide (PubChem CID 174250840) has the molecular formula C22H46N2O3S and a molecular weight of 418.69 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide
PubChem CID174250840
Molecular FormulaC22H46N2O3S
Molecular Weight418.69 g/mol
Exact Mass418.32
IUPAC NameN-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide
SMILESCOC(C)(C)CCOC(C)(C)CC(=O)N(CC(C)(C)N)C(C)(C)CC(C)(C)S
InChIInChI=1S/C22H46N2O3S/c1-18(2,23)16-24(19(3,4)15-22(9,10)28)17(25)14-21(7,8)27-13-12-20(5,6)26-11/h28H,12-16,23H2,1-11H3
InChIKeyTXNNDVLZBFDEIE-UHFFFAOYSA-N
XLogP4.43
TPSA64.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide (CID 174250840) is N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide is COC(C)(C)CCOC(C)(C)CC(=O)N(CC(C)(C)N)C(C)(C)CC(C)(C)S.
What is the InChIKey of N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide?
The InChIKey is TXNNDVLZBFDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N2O3S/c1-18(2,23)16-24(19(3,4)15-22(9,10)28)17(25)14-21(7,8)27-13-12-20(5,6)26-11/h28H,12-16,23H2,1-11H3.
What are the key properties of N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide?
N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide has a molecular weight of 418.69 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-N-(2,4-dimethyl-4-sulfanylpentan-2-yl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutanamide is sourced from PubChem (CID 174250840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).