(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C44H48N10O2 — CID 58315863

IUPAC(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H48N10O2/c1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32/h3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49)/t29-,30-,38+,39+/m1/s1
InChIKeyPWCUJCISSDNBIY-PHLYTOKQSA-N
MW748.94 g/mol
LogP7.00
Rot. Bonds9

About (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one

(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58315863) has the molecular formula C44H48N10O2 and a molecular weight of 748.94 g/mol. Its IUPAC name is (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID58315863
Molecular FormulaC44H48N10O2
Molecular Weight748.94 g/mol
Exact Mass748.40
IUPAC Name(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H48N10O2/c1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32/h3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49)/t29-,30-,38+,39+/m1/s1
InChIKeyPWCUJCISSDNBIY-PHLYTOKQSA-N
XLogP7.00
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.94
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 58315863) is (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(N3CCN(c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C)c6ccccc6)[nH]c5c4)CC3)nc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PWCUJCISSDNBIY-PHLYTOKQSA-N. The full InChI is InChI=1S/C44H48N10O2/c1-29(31-11-5-3-6-12-31)42(55)53-19-9-15-38(53)40-45-28-37(50-40)33-26-46-44(47-27-33)52-23-21-51(22-24-52)34-17-18-35-36(25-34)49-41(48-35)39-16-10-20-54(39)43(56)30(2)32-13-7-4-8-14-32/h3-8,11-14,17-18,25-30,38-39H,9-10,15-16,19-24H2,1-2H3,(H,45,50)(H,48,49)/t29-,30-,38+,39+/m1/s1.
What are the key properties of (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 748.94 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58315863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).