N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

C27H45N3O5S — CID 25191572

IUPACN-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2C[C@H](CCN3CCCC3)C2(C)C)c(C)c1
InChIInChI=1S/C27H45N3O5S/c1-20-16-23(34-7)17-21(2)26(20)36(32,33)28(5)14-15-35-19-25(31)29(6)24-18-22(27(24,3)4)10-13-30-11-8-9-12-30/h16-17,22,24H,8-15,18-19H2,1-7H3/t22-,24+/m0/s1
InChIKeyANSKFSCMYQBOHL-LADGPHEKSA-N
MW523.74 g/mol
LogP3.31
Rot. Bonds12

About N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide

N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (PubChem CID 25191572) has the molecular formula C27H45N3O5S and a molecular weight of 523.74 g/mol. Its IUPAC name is N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
PubChem CID25191572
Molecular FormulaC27H45N3O5S
Molecular Weight523.74 g/mol
Exact Mass523.31
IUPAC NameN-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2C[C@H](CCN3CCCC3)C2(C)C)c(C)c1
InChIInChI=1S/C27H45N3O5S/c1-20-16-23(34-7)17-21(2)26(20)36(32,33)28(5)14-15-35-19-25(31)29(6)24-18-22(27(24,3)4)10-13-30-11-8-9-12-30/h16-17,22,24H,8-15,18-19H2,1-7H3/t22-,24+/m0/s1
InChIKeyANSKFSCMYQBOHL-LADGPHEKSA-N
XLogP3.31
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide 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 N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?
The IUPAC name of N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide (CID 25191572) is N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide.
What is the SMILES notation for N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?
The canonical SMILES for N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2C[C@H](CCN3CCCC3)C2(C)C)c(C)c1.
What is the InChIKey of N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?
The InChIKey is ANSKFSCMYQBOHL-LADGPHEKSA-N. The full InChI is InChI=1S/C27H45N3O5S/c1-20-16-23(34-7)17-21(2)26(20)36(32,33)28(5)14-15-35-19-25(31)29(6)24-18-22(27(24,3)4)10-13-30-11-8-9-12-30/h16-17,22,24H,8-15,18-19H2,1-7H3/t22-,24+/m0/s1.
What are the key properties of N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide?
N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide has a molecular weight of 523.74 g/mol, XLogP of 3.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-2,2-dimethyl-3-(2-pyrrolidin-1-ylethyl)cyclobutyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide is sourced from PubChem (CID 25191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).