ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

C25H30N2O6S2 — CID 10229701

IUPACethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@H](SC(C)=O)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H30N2O6S2/c1-3-33-25(30)19-10-12-26(13-11-19)24(29)23-15-21(34-17(2)28)16-27(23)35(31,32)22-9-8-18-6-4-5-7-20(18)14-22/h4-9,14,19,21,23H,3,10-13,15-16H2,1-2H3/t21-,23-/m0/s1
InChIKeyZLYVUOYXJOQSCM-GMAHTHKFSA-N
MW518.66 g/mol
LogP3.05
Rot. Bonds6

About ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 10229701) has the molecular formula C25H30N2O6S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID10229701
Molecular FormulaC25H30N2O6S2
Molecular Weight518.66 g/mol
Exact Mass518.15
IUPAC Nameethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2C[C@H](SC(C)=O)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C25H30N2O6S2/c1-3-33-25(30)19-10-12-26(13-11-19)24(29)23-15-21(34-17(2)28)16-27(23)35(31,32)22-9-8-18-6-4-5-7-20(18)14-22/h4-9,14,19,21,23H,3,10-13,15-16H2,1-2H3/t21-,23-/m0/s1
InChIKeyZLYVUOYXJOQSCM-GMAHTHKFSA-N
XLogP3.05
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate 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 ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 10229701) is ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@H](SC(C)=O)CN2S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is ZLYVUOYXJOQSCM-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H30N2O6S2/c1-3-33-25(30)19-10-12-26(13-11-19)24(29)23-15-21(34-17(2)28)16-27(23)35(31,32)22-9-8-18-6-4-5-7-20(18)14-22/h4-9,14,19,21,23H,3,10-13,15-16H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S,4S)-4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 10229701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).