4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one

C42H46N8O3 — CID 58315908

IUPAC4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1
InChIInChI=1S/C42H46N8O3/c1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31/h3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46)/t28-,29-,36+,37+/m1/s1
InChIKeySEGYKALSESZLDV-UEWHTKCSSA-N
MW710.88 g/mol
LogP6.59
Rot. Bonds9

About 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one

4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one (PubChem CID 58315908) has the molecular formula C42H46N8O3 and a molecular weight of 710.88 g/mol. Its IUPAC name is 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
PubChem CID58315908
Molecular FormulaC42H46N8O3
Molecular Weight710.88 g/mol
Exact Mass710.37
IUPAC Name4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1
InChIInChI=1S/C42H46N8O3/c1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31/h3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46)/t28-,29-,36+,37+/m1/s1
InChIKeySEGYKALSESZLDV-UEWHTKCSSA-N
XLogP6.59
TPSA121.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The IUPAC name of 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one (CID 58315908) is 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one is C[C@@H](C(=O)N1CCC[C@H]1c1cnc(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)C(=O)C2)[nH]1)c1ccccc1.
What is the InChIKey of 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
The InChIKey is SEGYKALSESZLDV-UEWHTKCSSA-N. The full InChI is InChI=1S/C42H46N8O3/c1-28(30-11-5-3-6-12-30)40(52)49-21-9-15-36(49)35-26-44-42(46-35)47-23-24-48(38(51)27-47)33-19-17-32(18-20-33)34-25-43-39(45-34)37-16-10-22-50(37)41(53)29(2)31-13-7-4-8-14-31/h3-8,11-14,17-20,25-26,28-29,36-37H,9-10,15-16,21-24,27H2,1-2H3,(H,43,45)(H,44,46)/t28-,29-,36+,37+/m1/s1.
What are the key properties of 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one?
4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one has a molecular weight of 710.88 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-2-yl]-1-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-2-one is sourced from PubChem (CID 58315908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).