[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

C29H39N3O6S — CID 57188989

IUPAC[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C29H39N3O6S/c1-22-8-14-25(15-9-22)39(35,36)31-27(29(34)38-28(33)26-7-6-16-30-26)21-23-10-12-24(13-11-23)37-20-19-32-17-4-2-3-5-18-32/h8-15,26-27,30-31H,2-7,16-21H2,1H3/t26-,27-/m0/s1
InChIKeyNZUGCSBJCXREGW-SVBPBHIXSA-N
MW557.71 g/mol
LogP2.96
Rot. Bonds11

About [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 57188989) has the molecular formula C29H39N3O6S and a molecular weight of 557.71 g/mol. Its IUPAC name is [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID57188989
Molecular FormulaC29H39N3O6S
Molecular Weight557.71 g/mol
Exact Mass557.26
IUPAC Name[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C29H39N3O6S/c1-22-8-14-25(15-9-22)39(35,36)31-27(29(34)38-28(33)26-7-6-16-30-26)21-23-10-12-24(13-11-23)37-20-19-32-17-4-2-3-5-18-32/h8-15,26-27,30-31H,2-7,16-21H2,1H3/t26-,27-/m0/s1
InChIKeyNZUGCSBJCXREGW-SVBPBHIXSA-N
XLogP2.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57211585
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57144952
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701
tert-butyl 3-[[4-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2S)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 57143345
tert-butyl 4-[[4-[2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-[(2R)-pyrrolidine-2-carbonyl]oxypropyl]phenyl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 91139344
[(2S)-2-[(4-methylphenyl)sulfonylamino]-5-oxo-5-(pyridin-2-ylamino)pentanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90786903
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90826577
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
4-methyl-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]benzamide
CID 15137005
[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate
CID 86592782

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 57188989) is [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCN3CCCCCC3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is NZUGCSBJCXREGW-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H39N3O6S/c1-22-8-14-25(15-9-22)39(35,36)31-27(29(34)38-28(33)26-7-6-16-30-26)21-23-10-12-24(13-11-23)37-20-19-32-17-4-2-3-5-18-32/h8-15,26-27,30-31H,2-7,16-21H2,1H3/t26-,27-/m0/s1.
What are the key properties of [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate?
[(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 557.71 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 57188989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).