(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide

C29H41FN4O8 — CID 170620888

IUPAC(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C29H41FN4O8/c1-23-20-34(29(37)25(19-31)18-24-2-4-26(30)5-3-24)21-27(23)28(36)33-7-9-39-11-13-41-15-17-42-16-14-40-12-10-38-8-6-32-22-35/h2-5,18,22-23,27H,6-17,20-21H2,1H3,(H,32,35)(H,33,36)/b25-18+/t23-,27-/m1/s1
InChIKeyGJOALYCRRPGEPC-ZGCDHEJCSA-N
MW592.67 g/mol
LogP0.77
Rot. Bonds22

About (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 170620888) has the molecular formula C29H41FN4O8 and a molecular weight of 592.67 g/mol. Its IUPAC name is (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID170620888
Molecular FormulaC29H41FN4O8
Molecular Weight592.67 g/mol
Exact Mass592.29
IUPAC Name(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C29H41FN4O8/c1-23-20-34(29(37)25(19-31)18-24-2-4-26(30)5-3-24)21-27(23)28(36)33-7-9-39-11-13-41-15-17-42-16-14-40-12-10-38-8-6-32-22-35/h2-5,18,22-23,27H,6-17,20-21H2,1H3,(H,32,35)(H,33,36)/b25-18+/t23-,27-/m1/s1
InChIKeyGJOALYCRRPGEPC-ZGCDHEJCSA-N
XLogP0.77
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide 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 (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide (CID 170620888) is (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide is C[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O.
What is the InChIKey of (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is GJOALYCRRPGEPC-ZGCDHEJCSA-N. The full InChI is InChI=1S/C29H41FN4O8/c1-23-20-34(29(37)25(19-31)18-24-2-4-26(30)5-3-24)21-27(23)28(36)33-7-9-39-11-13-41-15-17-42-16-14-40-12-10-38-8-6-32-22-35/h2-5,18,22-23,27H,6-17,20-21H2,1H3,(H,32,35)(H,33,36)/b25-18+/t23-,27-/m1/s1.
What are the key properties of (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 0.77, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170620888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).