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

C34H42F2N4O8 — CID 170620966

IUPAC(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C34H42F2N4O8/c35-29-5-1-26(2-6-29)21-28(22-37)34(43)40-23-31(27-3-7-30(36)8-4-27)32(24-40)33(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-25-41/h1-8,21,25,31-32H,9-20,23-24H2,(H,38,41)(H,39,42)/b28-21+/t31-,32+/m0/s1
InChIKeyFKOSCAYMKOJWGK-QGTHCXROSA-N
MW672.73 g/mol
LogP2.06
Rot. Bonds23

About (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-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-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 170620966) has the molecular formula C34H42F2N4O8 and a molecular weight of 672.73 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-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-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
PubChem CID170620966
Molecular FormulaC34H42F2N4O8
Molecular Weight672.73 g/mol
Exact Mass672.30
IUPAC Name(3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
SMILESN#C/C(=C\c1ccc(F)cc1)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C34H42F2N4O8/c35-29-5-1-26(2-6-29)21-28(22-37)34(43)40-23-31(27-3-7-30(36)8-4-27)32(24-40)33(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-25-41/h1-8,21,25,31-32H,9-20,23-24H2,(H,38,41)(H,39,42)/b28-21+/t31-,32+/m0/s1
InChIKeyFKOSCAYMKOJWGK-QGTHCXROSA-N
XLogP2.06
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.73
LogP ≤ 52.06
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]-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-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 170620966) is (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-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-3-(4-fluorophenyl)prop-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-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is N#C/C(=C\c1ccc(F)cc1)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-3-(4-fluorophenyl)prop-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is FKOSCAYMKOJWGK-QGTHCXROSA-N. The full InChI is InChI=1S/C34H42F2N4O8/c35-29-5-1-26(2-6-29)21-28(22-37)34(43)40-23-31(27-3-7-30(36)8-4-27)32(24-40)33(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-25-41/h1-8,21,25,31-32H,9-20,23-24H2,(H,38,41)(H,39,42)/b28-21+/t31-,32+/m0/s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-3-(4-fluorophenyl)prop-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-3-(4-fluorophenyl)prop-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 672.73 g/mol, XLogP of 2.06, 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]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170620966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).