ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate

C41H52F2N2O5 — CID 11707403

IUPACethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C41H52F2N2O5/c1-9-50-39(48)35-24-31(25-45(35)38(47)28-22-33(40(2,3)4)37(49-8)34(23-28)41(5,6)7)44-36(46)13-11-10-12-32(26-14-18-29(42)19-15-26)27-16-20-30(43)21-17-27/h14-23,31-32,35H,9-13,24-25H2,1-8H3,(H,44,46)/t31-,35-/m0/s1
InChIKeyHHJZWOFADIURDH-ZJJOJAIXSA-N
MW690.87 g/mol
LogP8.22
Rot. Bonds12

About ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate

ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 11707403) has the molecular formula C41H52F2N2O5 and a molecular weight of 690.87 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID11707403
Molecular FormulaC41H52F2N2O5
Molecular Weight690.87 g/mol
Exact Mass690.38
IUPAC Nameethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C41H52F2N2O5/c1-9-50-39(48)35-24-31(25-45(35)38(47)28-22-33(40(2,3)4)37(49-8)34(23-28)41(5,6)7)44-36(46)13-11-10-12-32(26-14-18-29(42)19-15-26)27-16-20-30(43)21-17-27/h14-23,31-32,35H,9-13,24-25H2,1-8H3,(H,44,46)/t31-,35-/m0/s1
InChIKeyHHJZWOFADIURDH-ZJJOJAIXSA-N
XLogP8.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 11707403) is ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@H](NC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is HHJZWOFADIURDH-ZJJOJAIXSA-N. The full InChI is InChI=1S/C41H52F2N2O5/c1-9-50-39(48)35-24-31(25-45(35)38(47)28-22-33(40(2,3)4)37(49-8)34(23-28)41(5,6)7)44-36(46)13-11-10-12-32(26-14-18-29(42)19-15-26)27-16-20-30(43)21-17-27/h14-23,31-32,35H,9-13,24-25H2,1-8H3,(H,44,46)/t31-,35-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 690.87 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]-1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11707403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).