(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-(2-methylpropyl)pyrrolidine-3-carboxamide

C32H47FN4O8 — CID 170620984

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-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)C[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C32H47FN4O8/c1-25(2)19-28-22-37(32(40)27(21-34)20-26-3-5-29(33)6-4-26)23-30(28)31(39)36-8-10-42-12-14-44-16-18-45-17-15-43-13-11-41-9-7-35-24-38/h3-6,20,24-25,28,30H,7-19,22-23H2,1-2H3,(H,35,38)(H,36,39)/b27-20+/t28-,30-/m1/s1
InChIKeyPYKIHSLCQZNERO-XWIIDKNSSA-N
MW634.75 g/mol
LogP1.80
Rot. Bonds24

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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 170620984) has the molecular formula C32H47FN4O8 and a molecular weight of 634.75 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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-3-carboxamide
PubChem CID170620984
Molecular FormulaC32H47FN4O8
Molecular Weight634.75 g/mol
Exact Mass634.34
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-(2-methylpropyl)pyrrolidine-3-carboxamide
SMILESCC(C)C[C@@H]1CN(C(=O)/C(C#N)=C/c2ccc(F)cc2)C[C@H]1C(=O)NCCOCCOCCOCCOCCOCCNC=O
InChIInChI=1S/C32H47FN4O8/c1-25(2)19-28-22-37(32(40)27(21-34)20-26-3-5-29(33)6-4-26)23-30(28)31(39)36-8-10-42-12-14-44-16-18-45-17-15-43-13-11-41-9-7-35-24-38/h3-6,20,24-25,28,30H,7-19,22-23H2,1-2H3,(H,35,38)(H,36,39)/b27-20+/t28-,30-/m1/s1
InChIKeyPYKIHSLCQZNERO-XWIIDKNSSA-N
XLogP1.80
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.75
LogP ≤ 51.80
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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 170620984) 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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-3-carboxamide is CC(C)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-(2-methylpropyl)pyrrolidine-3-carboxamide?
The InChIKey is PYKIHSLCQZNERO-XWIIDKNSSA-N. The full InChI is InChI=1S/C32H47FN4O8/c1-25(2)19-28-22-37(32(40)27(21-34)20-26-3-5-29(33)6-4-26)23-30(28)31(39)36-8-10-42-12-14-44-16-18-45-17-15-43-13-11-41-9-7-35-24-38/h3-6,20,24-25,28,30H,7-19,22-23H2,1-2H3,(H,35,38)(H,36,39)/b27-20+/t28-,30-/m1/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-(2-methylpropyl)pyrrolidine-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-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 634.75 g/mol, XLogP of 1.80, 24 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-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 170620984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).