(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-propan-2-ylpyrrolidine-3-carboxamide

C31H45FN4O8 — CID 170620894

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-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C31H45FN4O8/c1-24(2)28-21-36(31(39)26(20-33)19-25-3-5-27(32)6-4-25)22-29(28)30(38)35-8-10-41-12-14-43-16-18-44-17-15-42-13-11-40-9-7-34-23-37/h3-6,19,23-24,28-29H,7-18,21-22H2,1-2H3,(H,34,37)(H,35,38)/b26-19+/t28-,29+/m0/s1
InChIKeyRMENZUAZPACLTE-OTFKYNMMSA-N
MW620.72 g/mol
LogP1.41
Rot. Bonds23

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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 170620894) has the molecular formula C31H45FN4O8 and a molecular weight of 620.72 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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID170620894
Molecular FormulaC31H45FN4O8
Molecular Weight620.72 g/mol
Exact Mass620.32
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-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C31H45FN4O8/c1-24(2)28-21-36(31(39)26(20-33)19-25-3-5-27(32)6-4-25)22-29(28)30(38)35-8-10-41-12-14-43-16-18-44-17-15-42-13-11-40-9-7-34-23-37/h3-6,19,23-24,28-29H,7-18,21-22H2,1-2H3,(H,34,37)(H,35,38)/b26-19+/t28-,29+/m0/s1
InChIKeyRMENZUAZPACLTE-OTFKYNMMSA-N
XLogP1.41
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 51.41
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,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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-3-carboxamide (CID 170620894) 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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-3-carboxamide is CC(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-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is RMENZUAZPACLTE-OTFKYNMMSA-N. The full InChI is InChI=1S/C31H45FN4O8/c1-24(2)28-21-36(31(39)26(20-33)19-25-3-5-27(32)6-4-25)22-29(28)30(38)35-8-10-41-12-14-43-16-18-44-17-15-42-13-11-40-9-7-34-23-37/h3-6,19,23-24,28-29H,7-18,21-22H2,1-2H3,(H,34,37)(H,35,38)/b26-19+/t28-,29+/m0/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-propan-2-ylpyrrolidine-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-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 620.72 g/mol, XLogP of 1.41, 23 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-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170620894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).