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

C32H47FN4O8 — CID 170621022

IUPAC(3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H47FN4O8/c1-32(2,3)20-26(21-34)31(40)37-22-28(25-4-6-27(33)7-5-25)29(23-37)30(39)36-9-11-42-13-15-44-17-19-45-18-16-43-14-12-41-10-8-35-24-38/h4-7,20,24,28-29H,8-19,22-23H2,1-3H3,(H,35,38)(H,36,39)/b26-20+/t28-,29+/m0/s1
InChIKeyOJKWRDDFTIOKDY-FCBOMZOMSA-N
MW634.75 g/mol
LogP1.81
Rot. Bonds22

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

(3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 170621022) has the molecular formula C32H47FN4O8 and a molecular weight of 634.75 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
PubChem CID170621022
Molecular FormulaC32H47FN4O8
Molecular Weight634.75 g/mol
Exact Mass634.34
IUPAC Name(3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C32H47FN4O8/c1-32(2,3)20-26(21-34)31(40)37-22-28(25-4-6-27(33)7-5-25)29(23-37)30(39)36-9-11-42-13-15-44-17-19-45-18-16-43-14-12-41-10-8-35-24-38/h4-7,20,24,28-29H,8-19,22-23H2,1-3H3,(H,35,38)(H,36,39)/b26-20+/t28-,29+/m0/s1
InChIKeyOJKWRDDFTIOKDY-FCBOMZOMSA-N
XLogP1.81
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.75
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 170621022) is (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is CC(C)(C)/C=C(\C#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is OJKWRDDFTIOKDY-FCBOMZOMSA-N. The full InChI is InChI=1S/C32H47FN4O8/c1-32(2,3)20-26(21-34)31(40)37-22-28(25-4-6-27(33)7-5-25)29(23-37)30(39)36-9-11-42-13-15-44-17-19-45-18-16-43-14-12-41-10-8-35-24-38/h4-7,20,24,28-29H,8-19,22-23H2,1-3H3,(H,35,38)(H,36,39)/b26-20+/t28-,29+/m0/s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
(3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 634.75 g/mol, XLogP of 1.81, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170621022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).