2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one

C44H42N8O4 — CID 67889185

IUPAC2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(C(O)Cc1cccnc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(O)Cc6cccnc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H42N8O4/c53-39(21-27-5-1-17-45-25-27)43(55)51-19-3-7-37(51)41-47-33-15-13-31(23-35(33)49-41)29-9-11-30(12-10-29)32-14-16-34-36(24-32)50-42(48-34)38-8-4-20-52(38)44(56)40(54)22-28-6-2-18-46-26-28/h1-2,5-6,9-18,23-26,37-40,53-54H,3-4,7-8,19-22H2,(H,47,49)(H,48,50)/t37-,38-,39?,40?/m0/s1
InChIKeyPHRZDTSGUAMLAN-HOBVWGGUSA-N
MW746.87 g/mol
LogP6.10
Rot. Bonds10

About 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one

2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 67889185) has the molecular formula C44H42N8O4 and a molecular weight of 746.87 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID67889185
Molecular FormulaC44H42N8O4
Molecular Weight746.87 g/mol
Exact Mass746.33
IUPAC Name2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
SMILESO=C(C(O)Cc1cccnc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(O)Cc6cccnc6)[nH]c5c4)cc3)cc2[nH]1
InChIInChI=1S/C44H42N8O4/c53-39(21-27-5-1-17-45-25-27)43(55)51-19-3-7-37(51)41-47-33-15-13-31(23-35(33)49-41)29-9-11-30(12-10-29)32-14-16-34-36(24-32)50-42(48-34)38-8-4-20-52(38)44(56)40(54)22-28-6-2-18-46-26-28/h1-2,5-6,9-18,23-26,37-40,53-54H,3-4,7-8,19-22H2,(H,47,49)(H,48,50)/t37-,38-,39?,40?/m0/s1
InChIKeyPHRZDTSGUAMLAN-HOBVWGGUSA-N
XLogP6.10
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.87
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 67889185) is 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one is O=C(C(O)Cc1cccnc1)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)C(O)Cc6cccnc6)[nH]c5c4)cc3)cc2[nH]1.
What is the InChIKey of 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is PHRZDTSGUAMLAN-HOBVWGGUSA-N. The full InChI is InChI=1S/C44H42N8O4/c53-39(21-27-5-1-17-45-25-27)43(55)51-19-3-7-37(51)41-47-33-15-13-31(23-35(33)49-41)29-9-11-30(12-10-29)32-14-16-34-36(24-32)50-42(48-34)38-8-4-20-52(38)44(56)40(54)22-28-6-2-18-46-26-28/h1-2,5-6,9-18,23-26,37-40,53-54H,3-4,7-8,19-22H2,(H,47,49)(H,48,50)/t37-,38-,39?,40?/m0/s1.
What are the key properties of 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one?
2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 746.87 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 67889185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).