1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide

C52H58F4N6O6 — CID 145434388

IUPAC1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1CN(C(=O)C2CCC(C(=O)N3CC(C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C52H58F4N6O6/c53-39-13-1-33(2-14-39)21-25-57-47(63)43-29-61(30-44(43)48(64)58-26-22-34-3-15-40(54)16-4-34)51(67)37-9-11-38(12-10-37)52(68)62-31-45(49(65)59-27-23-35-5-17-41(55)18-6-35)46(32-62)50(66)60-28-24-36-7-19-42(56)20-8-36/h1-8,13-20,37-38,43-46H,9-12,21-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37?,38?,43-,44?,45?,46?/m1/s1
InChIKeyIPYJKNQUBLHWAO-LRGMVKELSA-N
MW939.06 g/mol
LogP4.93
Rot. Bonds18

About 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide

1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 145434388) has the molecular formula C52H58F4N6O6 and a molecular weight of 939.06 g/mol. Its IUPAC name is 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
PubChem CID145434388
Molecular FormulaC52H58F4N6O6
Molecular Weight939.06 g/mol
Exact Mass938.44
IUPAC Name1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1CN(C(=O)C2CCC(C(=O)N3CC(C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)CC1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C52H58F4N6O6/c53-39-13-1-33(2-14-39)21-25-57-47(63)43-29-61(30-44(43)48(64)58-26-22-34-3-15-40(54)16-4-34)51(67)37-9-11-38(12-10-37)52(68)62-31-45(49(65)59-27-23-35-5-17-41(55)18-6-35)46(32-62)50(66)60-28-24-36-7-19-42(56)20-8-36/h1-8,13-20,37-38,43-46H,9-12,21-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37?,38?,43-,44?,45?,46?/m1/s1
InChIKeyIPYJKNQUBLHWAO-LRGMVKELSA-N
XLogP4.93
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500939.06
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154971116
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146241
(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 145434363
N-[2-(4-fluorophenyl)ethyl]-1-(oxane-4-carbonyl)piperidine-4-carboxamide
CID 113004684
(3S,4S)-1-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 93148511
1-N-[2-(4-fluorophenyl)ethyl]-4-N-(3-methylbutyl)cyclohexane-1,4-dicarboxamide
CID 109149096
N-[2-(4-fluorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110852538
N-[2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 16769811
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
(3S,4S)-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]-1-[4-[(3S,4S)-3-[[2-(4-fluorophenyl)ethylamino]-hydroxymethyl]-4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154970861
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
1-N-[2-(4-fluorophenyl)ethyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130460

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide (CID 145434388) is 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide is O=C(NCCc1ccc(F)cc1)C1CN(C(=O)C2CCC(C(=O)N3CC(C(=O)NCCc4ccc(F)cc4)[C@H](C(=O)NCCc4ccc(F)cc4)C3)CC2)CC1C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is IPYJKNQUBLHWAO-LRGMVKELSA-N. The full InChI is InChI=1S/C52H58F4N6O6/c53-39-13-1-33(2-14-39)21-25-57-47(63)43-29-61(30-44(43)48(64)58-26-22-34-3-15-40(54)16-4-34)51(67)37-9-11-38(12-10-37)52(68)62-31-45(49(65)59-27-23-35-5-17-41(55)18-6-35)46(32-62)50(66)60-28-24-36-7-19-42(56)20-8-36/h1-8,13-20,37-38,43-46H,9-12,21-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37?,38?,43-,44?,45?,46?/m1/s1.
What are the key properties of 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide?
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 939.06 g/mol, XLogP of 4.93, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 145434388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).