(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-(3-methylphenyl)pyrrolidine-3-carboxamide

C35H45FN4O8 — CID 170620896

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-(3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCNC=O)c1
InChIInChI=1S/C35H45FN4O8/c1-27-3-2-4-29(21-27)32-24-40(35(43)30(23-37)22-28-5-7-31(36)8-6-28)25-33(32)34(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-26-41/h2-8,21-22,26,32-33H,9-20,24-25H2,1H3,(H,38,41)(H,39,42)/b30-22+/t32-,33+/m0/s1
InChIKeyKVQXGQCGQYXKHP-JYIQYMBXSA-N
MW668.76 g/mol
LogP2.23
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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-3-carboxamide (PubChem CID 170620896) has the molecular formula C35H45FN4O8 and a molecular weight of 668.76 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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-3-carboxamide
PubChem CID170620896
Molecular FormulaC35H45FN4O8
Molecular Weight668.76 g/mol
Exact Mass668.32
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-(3-methylphenyl)pyrrolidine-3-carboxamide
SMILESCc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCNC=O)c1
InChIInChI=1S/C35H45FN4O8/c1-27-3-2-4-29(21-27)32-24-40(35(43)30(23-37)22-28-5-7-31(36)8-6-28)25-33(32)34(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-26-41/h2-8,21-22,26,32-33H,9-20,24-25H2,1H3,(H,38,41)(H,39,42)/b30-22+/t32-,33+/m0/s1
InChIKeyKVQXGQCGQYXKHP-JYIQYMBXSA-N
XLogP2.23
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.76
LogP ≤ 52.23
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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-3-carboxamide (CID 170620896) 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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-3-carboxamide is Cc1cccc([C@@H]2CN(C(=O)/C(C#N)=C/c3ccc(F)cc3)C[C@H]2C(=O)NCCOCCOCCOCCOCCOCCNC=O)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-(3-methylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KVQXGQCGQYXKHP-JYIQYMBXSA-N. The full InChI is InChI=1S/C35H45FN4O8/c1-27-3-2-4-29(21-27)32-24-40(35(43)30(23-37)22-28-5-7-31(36)8-6-28)25-33(32)34(42)39-10-12-45-14-16-47-18-20-48-19-17-46-15-13-44-11-9-38-26-41/h2-8,21-22,26,32-33H,9-20,24-25H2,1H3,(H,38,41)(H,39,42)/b30-22+/t32-,33+/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-(3-methylphenyl)pyrrolidine-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-(3-methylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 668.76 g/mol, XLogP of 2.23, 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-(3-methylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170620896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).