(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

C52H54F4N6O6 — CID 154970861

IUPAC(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
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(O)NCCc4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C52H54F4N6O6/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/h1-20,43-47,57,63H,21-32H2,(H,58,64)(H,59,65)(H,60,66)/t43-,44-,45-,46-,47?/m1/s1
InChIKeyDABVNEHYQVCNMS-VNOLLZJRSA-N
MW935.03 g/mol
LogP4.85
Rot. Bonds19

About (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

(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 (PubChem CID 154970861) has the molecular formula C52H54F4N6O6 and a molecular weight of 935.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154970861
Molecular FormulaC52H54F4N6O6
Molecular Weight935.03 g/mol
Exact Mass934.40
IUPAC Name(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
SMILESO=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(O)NCCc4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C52H54F4N6O6/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/h1-20,43-47,57,63H,21-32H2,(H,58,64)(H,59,65)(H,60,66)/t43-,44-,45-,46-,47?/m1/s1
InChIKeyDABVNEHYQVCNMS-VNOLLZJRSA-N
XLogP4.85
TPSA160.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500935.03
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 24860336
1-(1,3-benzodioxole-5-carbonyl)-N-[2-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
CID 90512937
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
(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
(4S)-1-[4-[(3S,4S)-3,4-bis[[(2R)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N-[(1S)-2-(4-fluorophenyl)cyclopropyl]-4-N-[2-(4-fluorophenyl)cyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 145434439
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046101
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386
N-[2-(4-fluorophenyl)ethyl]-1-methylpyrrolidine-3-carboxamide
CID 110852538

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)NCCc4ccc(F)cc4)[C@H](C(O)NCCc4ccc(F)cc4)C3)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is DABVNEHYQVCNMS-VNOLLZJRSA-N. The full InChI is InChI=1S/C52H54F4N6O6/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/h1-20,43-47,57,63H,21-32H2,(H,58,64)(H,59,65)(H,60,66)/t43-,44-,45-,46-,47?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 935.03 g/mol, XLogP of 4.85, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154970861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).