3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide

C22H44N2O2S — CID 4581019

IUPAC3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)CCSCCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C22H44N2O2S/c1-17(2)13-23(14-18(3)4)21(25)9-11-27-12-10-22(26)24(15-19(5)6)16-20(7)8/h17-20H,9-16H2,1-8H3
InChIKeyGUNMWOAEFFZOCE-UHFFFAOYSA-N
MW400.67 g/mol
LogP4.78
Rot. Bonds14

About 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide

3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide (PubChem CID 4581019) has the molecular formula C22H44N2O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
PubChem CID4581019
Molecular FormulaC22H44N2O2S
Molecular Weight400.67 g/mol
Exact Mass400.31
IUPAC Name3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
SMILESCC(C)CN(CC(C)C)C(=O)CCSCCC(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C22H44N2O2S/c1-17(2)13-23(14-18(3)4)21(25)9-11-27-12-10-22(26)24(15-19(5)6)16-20(7)8/h17-20H,9-16H2,1-8H3
InChIKeyGUNMWOAEFFZOCE-UHFFFAOYSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.67
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide?
The IUPAC name of 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide (CID 4581019) is 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide?
The canonical SMILES for 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide is CC(C)CN(CC(C)C)C(=O)CCSCCC(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide?
The InChIKey is GUNMWOAEFFZOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O2S/c1-17(2)13-23(14-18(3)4)21(25)9-11-27-12-10-22(26)24(15-19(5)6)16-20(7)8/h17-20H,9-16H2,1-8H3.
What are the key properties of 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide?
3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide has a molecular weight of 400.67 g/mol, XLogP of 4.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-methylpropyl)amino]-3-oxopropyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide is sourced from PubChem (CID 4581019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).