1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone

C64H75N7O2 — CID 90282217

IUPAC1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone
SMILESCC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(=O)C(c5ccccc5)C5CCCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C(c4ccccc4)C4CCCCC4)[nH]c3c2)cc1
InChIInChI=1S/C64H75N7O2/c1-64(2,3)48-30-32-49(33-31-48)71-54(46-28-34-50-52(40-46)67-60(65-50)56-26-16-38-69(56)62(72)58(42-18-8-4-9-19-42)43-20-10-5-11-21-43)36-37-55(71)47-29-35-51-53(41-47)68-61(66-51)57-27-17-39-70(57)63(73)59(44-22-12-6-13-23-44)45-24-14-7-15-25-45/h4,6,8-9,12-13,18-19,22-23,28-35,40-41,43,45,54-59H,5,7,10-11,14-17,20-21,24-27,36-39H2,1-3H3,(H,65,67)(H,66,68)/t54-,55?,56+,57+,58?,59?/m1/s1
InChIKeyWLZWILQJZABYSE-FFVPSJIDSA-N
MW974.35 g/mol
LogP14.87
Rot. Bonds11

About 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone

1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone (PubChem CID 90282217) has the molecular formula C64H75N7O2 and a molecular weight of 974.35 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone
PubChem CID90282217
Molecular FormulaC64H75N7O2
Molecular Weight974.35 g/mol
Exact Mass973.60
IUPAC Name1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone
SMILESCC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(=O)C(c5ccccc5)C5CCCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C(c4ccccc4)C4CCCCC4)[nH]c3c2)cc1
InChIInChI=1S/C64H75N7O2/c1-64(2,3)48-30-32-49(33-31-48)71-54(46-28-34-50-52(40-46)67-60(65-50)56-26-16-38-69(56)62(72)58(42-18-8-4-9-19-42)43-20-10-5-11-21-43)36-37-55(71)47-29-35-51-53(41-47)68-61(66-51)57-27-17-39-70(57)63(73)59(44-22-12-6-13-23-44)45-24-14-7-15-25-45/h4,6,8-9,12-13,18-19,22-23,28-35,40-41,43,45,54-59H,5,7,10-11,14-17,20-21,24-27,36-39H2,1-3H3,(H,65,67)(H,66,68)/t54-,55?,56+,57+,58?,59?/m1/s1
InChIKeyWLZWILQJZABYSE-FFVPSJIDSA-N
XLogP14.87
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.35
LogP ≤ 514.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone with MolForge

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Related Compounds

[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(1-phenylcyclopentanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 90816776
(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 59617051
methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 135221215
[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
CID 89497682
[(2R)-2-[5-[(2S,5S)-1-(4-tert-butylphenyl)-5-[2-[(2R)-1-(1-hydroxycycloheptanecarbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-(1-hydroxycycloheptyl)methanone
CID 161138491
[(2S)-1-[2-[6-[(5R)-5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 118876221
methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617121
methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123779463
[2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 91501901
methyl N-[1-[(2S)-2-[6-[(2R,5R)-1-(4-fluorophenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 126658147
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-tert-butyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616811
6-[1-(4-tert-butylphenyl)-5-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
CID 58032005

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone (CID 90282217) is 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone is CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C(=O)C(c5ccccc5)C5CCCCC5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C(c4ccccc4)C4CCCCC4)[nH]c3c2)cc1.
What is the InChIKey of 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone?
The InChIKey is WLZWILQJZABYSE-FFVPSJIDSA-N. The full InChI is InChI=1S/C64H75N7O2/c1-64(2,3)48-30-32-49(33-31-48)71-54(46-28-34-50-52(40-46)67-60(65-50)56-26-16-38-69(56)62(72)58(42-18-8-4-9-19-42)43-20-10-5-11-21-43)36-37-55(71)47-29-35-51-53(41-47)68-61(66-51)57-27-17-39-70(57)63(73)59(44-22-12-6-13-23-44)45-24-14-7-15-25-45/h4,6,8-9,12-13,18-19,22-23,28-35,40-41,43,45,54-59H,5,7,10-11,14-17,20-21,24-27,36-39H2,1-3H3,(H,65,67)(H,66,68)/t54-,55?,56+,57+,58?,59?/m1/s1.
What are the key properties of 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone?
1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone has a molecular weight of 974.35 g/mol, XLogP of 14.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[(5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-(2-cyclohexyl-2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-cyclohexyl-2-phenylethanone is sourced from PubChem (CID 90282217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).