(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C44H40N6O4 — CID 67889142

IUPAC(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H40N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-40,51-52H,7-8,13-14,23-24H2,(H,45,47)(H,46,48)/t37-,38-,39-,40-/m0/s1
InChIKeyIRUJDJQJDKKCPZ-YKKXUYLKSA-N
MW716.84 g/mol
LogP7.57
Rot. Bonds8

About (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67889142) has the molecular formula C44H40N6O4 and a molecular weight of 716.84 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67889142
Molecular FormulaC44H40N6O4
Molecular Weight716.84 g/mol
Exact Mass716.31
IUPAC Name(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESO=C([C@@H](O)c1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H40N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-40,51-52H,7-8,13-14,23-24H2,(H,45,47)(H,46,48)/t37-,38-,39-,40-/m0/s1
InChIKeyIRUJDJQJDKKCPZ-YKKXUYLKSA-N
XLogP7.57
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67889142) is (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C([C@@H](O)c1ccccc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](O)c6ccccc6)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is IRUJDJQJDKKCPZ-YKKXUYLKSA-N. The full InChI is InChI=1S/C44H40N6O4/c51-39(29-9-3-1-4-10-29)43(53)49-23-7-13-37(49)41-45-33-21-19-31(25-35(33)47-41)27-15-17-28(18-16-27)32-20-22-34-36(26-32)48-42(46-34)38-14-8-24-50(38)44(54)40(52)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26,37-40,51-52H,7-8,13-14,23-24H2,(H,45,47)(H,46,48)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 716.84 g/mol, XLogP of 7.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67889142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).