(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C43H42N6O4 — CID 67147023

IUPAC(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)cc1
InChIInChI=1S/C43H42N6O4/c1-27-24-32(35-26-45-41(47-35)37-15-9-23-49(37)43(53)39(51)31-12-6-3-7-13-31)20-21-33(27)28-16-18-29(19-17-28)34-25-44-40(46-34)36-14-8-22-48(36)42(52)38(50)30-10-4-2-5-11-30/h2-7,10-13,16-21,24-26,36-39,50-51H,8-9,14-15,22-23H2,1H3,(H,44,46)(H,45,47)/t36-,37-,38+,39+/m0/s1
InChIKeyHQDZRYUCSGSHCM-IZSXRKQISA-N
MW706.85 g/mol
LogP7.24
Rot. Bonds9

About (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67147023) has the molecular formula C43H42N6O4 and a molecular weight of 706.85 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67147023
Molecular FormulaC43H42N6O4
Molecular Weight706.85 g/mol
Exact Mass706.33
IUPAC Name(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)cc1
InChIInChI=1S/C43H42N6O4/c1-27-24-32(35-26-45-41(47-35)37-15-9-23-49(37)43(53)39(51)31-12-6-3-7-13-31)20-21-33(27)28-16-18-29(19-17-28)34-25-44-40(46-34)36-14-8-22-48(36)42(52)38(50)30-10-4-2-5-11-30/h2-7,10-13,16-21,24-26,36-39,50-51H,8-9,14-15,22-23H2,1H3,(H,44,46)(H,45,47)/t36-,37-,38+,39+/m0/s1
InChIKeyHQDZRYUCSGSHCM-IZSXRKQISA-N
XLogP7.24
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67147023) is (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@H](O)c3ccccc3)[nH]2)cc1.
What is the InChIKey of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is HQDZRYUCSGSHCM-IZSXRKQISA-N. The full InChI is InChI=1S/C43H42N6O4/c1-27-24-32(35-26-45-41(47-35)37-15-9-23-49(37)43(53)39(51)31-12-6-3-7-13-31)20-21-33(27)28-16-18-29(19-17-28)34-25-44-40(46-34)36-14-8-22-48(36)42(52)38(50)30-10-4-2-5-11-30/h2-7,10-13,16-21,24-26,36-39,50-51H,8-9,14-15,22-23H2,1H3,(H,44,46)(H,45,47)/t36-,37-,38+,39+/m0/s1.
What are the key properties of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 706.85 g/mol, XLogP of 7.24, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methylphenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67147023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).