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

C34H43FN4O8 — CID 170620884

IUPAC(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C34H43FN4O8/c35-30-8-6-27(7-9-30)22-29(23-36)34(42)39-24-31(28-4-2-1-3-5-28)32(25-39)33(41)38-11-13-44-15-17-46-19-21-47-20-18-45-16-14-43-12-10-37-26-40/h1-9,22,26,31-32H,10-21,24-25H2,(H,37,40)(H,38,41)/b29-22+/t31-,32+/m0/s1
InChIKeyMUNCYCJTTCRINC-PZHAWCQNSA-N
MW654.74 g/mol
LogP1.92
Rot. Bonds23

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

(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide (PubChem CID 170620884) has the molecular formula C34H43FN4O8 and a molecular weight of 654.74 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide
PubChem CID170620884
Molecular FormulaC34H43FN4O8
Molecular Weight654.74 g/mol
Exact Mass654.31
IUPAC Name(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C34H43FN4O8/c35-30-8-6-27(7-9-30)22-29(23-36)34(42)39-24-31(28-4-2-1-3-5-28)32(25-39)33(41)38-11-13-44-15-17-46-19-21-47-20-18-45-16-14-43-12-10-37-26-40/h1-9,22,26,31-32H,10-21,24-25H2,(H,37,40)(H,38,41)/b29-22+/t31-,32+/m0/s1
InChIKeyMUNCYCJTTCRINC-PZHAWCQNSA-N
XLogP1.92
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.74
LogP ≤ 51.92
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-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide (CID 170620884) is (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide is N#C/C(=C\c1ccc(F)cc1)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is MUNCYCJTTCRINC-PZHAWCQNSA-N. The full InChI is InChI=1S/C34H43FN4O8/c35-30-8-6-27(7-9-30)22-29(23-36)34(42)39-24-31(28-4-2-1-3-5-28)32(25-39)33(41)38-11-13-44-15-17-46-19-21-47-20-18-45-16-14-43-12-10-37-26-40/h1-9,22,26,31-32H,10-21,24-25H2,(H,37,40)(H,38,41)/b29-22+/t31-,32+/m0/s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide?
(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 654.74 g/mol, XLogP of 1.92, 23 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-3-(4-fluorophenyl)prop-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170620884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).