(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one

C56H63N7O4 — CID 59616964

IUPAC(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one
SMILESCC[C@](O)(C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@](O)(CC)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C56H63N7O4/c1-6-55(66,39-16-10-8-11-17-39)52(64)61-32-14-20-48(61)50-57-42-28-22-36(34-44(42)59-50)46-30-31-47(63(46)41-26-24-38(25-27-41)54(3,4)5)37-23-29-43-45(35-37)60-51(58-43)49-21-15-33-62(49)53(65)56(67,7-2)40-18-12-9-13-19-40/h8-13,16-19,22-29,34-35,46-49,66-67H,6-7,14-15,20-21,30-33H2,1-5H3,(H,57,59)(H,58,60)/t46-,47-,48+,49+,55-,56-/m1/s1
InChIKeyRFMUBOOKUFBICJ-AIEDVECGSA-N
MW898.16 g/mol
LogP10.74
Rot. Bonds11

About (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one

(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one (PubChem CID 59616964) has the molecular formula C56H63N7O4 and a molecular weight of 898.16 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one
PubChem CID59616964
Molecular FormulaC56H63N7O4
Molecular Weight898.16 g/mol
Exact Mass897.49
IUPAC Name(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one
SMILESCC[C@](O)(C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@](O)(CC)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C56H63N7O4/c1-6-55(66,39-16-10-8-11-17-39)52(64)61-32-14-20-48(61)50-57-42-28-22-36(34-44(42)59-50)46-30-31-47(63(46)41-26-24-38(25-27-41)54(3,4)5)37-23-29-43-45(35-37)60-51(58-43)49-21-15-33-62(49)53(65)56(67,7-2)40-18-12-9-13-19-40/h8-13,16-19,22-29,34-35,46-49,66-67H,6-7,14-15,20-21,30-33H2,1-5H3,(H,57,59)(H,58,60)/t46-,47-,48+,49+,55-,56-/m1/s1
InChIKeyRFMUBOOKUFBICJ-AIEDVECGSA-N
XLogP10.74
TPSA141.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.16
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one (CID 59616964) is (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one is CC[C@](O)(C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@](O)(CC)c6ccccc6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one?
The InChIKey is RFMUBOOKUFBICJ-AIEDVECGSA-N. The full InChI is InChI=1S/C56H63N7O4/c1-6-55(66,39-16-10-8-11-17-39)52(64)61-32-14-20-48(61)50-57-42-28-22-36(34-44(42)59-50)46-30-31-47(63(46)41-26-24-38(25-27-41)54(3,4)5)37-23-29-43-45(35-37)60-51(58-43)49-21-15-33-62(49)53(65)56(67,7-2)40-18-12-9-13-19-40/h8-13,16-19,22-29,34-35,46-49,66-67H,6-7,14-15,20-21,30-33H2,1-5H3,(H,57,59)(H,58,60)/t46-,47-,48+,49+,55-,56-/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one?
(2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one has a molecular weight of 898.16 g/mol, XLogP of 10.74, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-hydroxy-2-phenylbutan-1-one is sourced from PubChem (CID 59616964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).