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

C41H39N7O4 — CID 66769476

IUPAC(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C41H39N7O4/c49-36(28-9-3-1-4-10-28)40(51)47-21-7-13-34(47)38-43-24-32(45-38)27-17-15-26(16-18-27)31-20-19-30(23-42-31)33-25-44-39(46-33)35-14-8-22-48(35)41(52)37(50)29-11-5-2-6-12-29/h1-6,9-12,15-20,23-25,34-37,49-50H,7-8,13-14,21-22H2,(H,43,45)(H,44,46)/t34-,35-,36+,37+/m0/s1
InChIKeyWGTQACHWNRRFGG-DNMDQSTESA-N
MW693.81 g/mol
LogP6.32
Rot. Bonds9

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

(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 66769476) has the molecular formula C41H39N7O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID66769476
Molecular FormulaC41H39N7O4
Molecular Weight693.81 g/mol
Exact Mass693.31
IUPAC Name(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@H](O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C41H39N7O4/c49-36(28-9-3-1-4-10-28)40(51)47-21-7-13-34(47)38-43-24-32(45-38)27-17-15-26(16-18-27)31-20-19-30(23-42-31)33-25-44-39(46-33)35-14-8-22-48(35)41(52)37(50)29-11-5-2-6-12-29/h1-6,9-12,15-20,23-25,34-37,49-50H,7-8,13-14,21-22H2,(H,43,45)(H,44,46)/t34-,35-,36+,37+/m0/s1
InChIKeyWGTQACHWNRRFGG-DNMDQSTESA-N
XLogP6.32
TPSA151.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]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-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 66769476) is (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C([C@H](O)c1ccccc1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](O)c5ccccc5)[nH]4)cn3)cc2)[nH]1.
What is the InChIKey of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is WGTQACHWNRRFGG-DNMDQSTESA-N. The full InChI is InChI=1S/C41H39N7O4/c49-36(28-9-3-1-4-10-28)40(51)47-21-7-13-34(47)38-43-24-32(45-38)27-17-15-26(16-18-27)31-20-19-30(23-42-31)33-25-44-39(46-33)35-14-8-22-48(35)41(52)37(50)29-11-5-2-6-12-29/h1-6,9-12,15-20,23-25,34-37,49-50H,7-8,13-14,21-22H2,(H,43,45)(H,44,46)/t34-,35-,36+,37+/m0/s1.
What are the key properties of (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 693.81 g/mol, XLogP of 6.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 66769476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).