(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide

C36H54FN5O9 — CID 170620955

IUPAC(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1)CN1CCOCC1
InChIInChI=1S/C36H54FN5O9/c1-36(2,27-41-9-13-48-14-10-41)23-30(24-38)35(45)42-25-32(29-3-5-31(37)6-4-29)33(26-42)34(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-28-43/h3-6,23,28,32-33H,7-22,25-27H2,1-2H3,(H,39,43)(H,40,44)/b30-23+/t32-,33+/m0/s1
InChIKeyNMOHWHFEOPLKMK-ICQKBZLESA-N
MW719.85 g/mol
LogP1.12
Rot. Bonds25

About (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (PubChem CID 170620955) has the molecular formula C36H54FN5O9 and a molecular weight of 719.85 g/mol. Its IUPAC name is (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide
PubChem CID170620955
Molecular FormulaC36H54FN5O9
Molecular Weight719.85 g/mol
Exact Mass719.39
IUPAC Name(3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1)CN1CCOCC1
InChIInChI=1S/C36H54FN5O9/c1-36(2,27-41-9-13-48-14-10-41)23-30(24-38)35(45)42-25-32(29-3-5-31(37)6-4-29)33(26-42)34(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-28-43/h3-6,23,28,32-33H,7-22,25-27H2,1-2H3,(H,39,43)(H,40,44)/b30-23+/t32-,33+/m0/s1
InChIKeyNMOHWHFEOPLKMK-ICQKBZLESA-N
XLogP1.12
TPSA160.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide (CID 170620955) is (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-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#N)C(=O)N1C[C@@H](C(=O)NCCOCCOCCOCCOCCOCCNC=O)[C@H](c2ccc(F)cc2)C1)CN1CCOCC1.
What is the InChIKey of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-2-enoyl]-4-(4-fluorophenyl)-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is NMOHWHFEOPLKMK-ICQKBZLESA-N. The full InChI is InChI=1S/C36H54FN5O9/c1-36(2,27-41-9-13-48-14-10-41)23-30(24-38)35(45)42-25-32(29-3-5-31(37)6-4-29)33(26-42)34(44)40-8-12-47-16-18-50-20-22-51-21-19-49-17-15-46-11-7-39-28-43/h3-6,23,28,32-33H,7-22,25-27H2,1-2H3,(H,39,43)(H,40,44)/b30-23+/t32-,33+/m0/s1.
What are the key properties of (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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-dimethyl-5-morpholin-4-ylpent-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 719.85 g/mol, XLogP of 1.12, 25 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(E)-2-cyano-4,4-dimethyl-5-morpholin-4-ylpent-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 170620955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).