methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C54H68N8O6 — CID 89255162

IUPACmethyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC/C=C1\C=C(\c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)CC1
InChIInChI=1S/C54H68N8O6/c1-7-36-19-21-37(35(4)38-22-24-41-43(31-38)57-49(55-41)45-12-8-26-59(45)51(63)47-14-10-28-61(47)53(65)67-5)20-17-33(2)16-18-34(3)40(30-36)39-23-25-42-44(32-39)58-50(56-42)46-13-9-27-60(46)52(64)48-15-11-29-62(48)54(66)68-6/h7,17,20,22-25,30-34,45-48H,8-16,18-19,21,26-29H2,1-6H3,(H,55,57)(H,56,58)/b20-17-,36-7-,37-35-,40-30+/t33-,34-,45+,46+,47+,48+/m1/s1
InChIKeyMDQQHEFYOQJHMG-SFWDYWDGSA-N
MW925.19 g/mol
LogP10.43
Rot. Bonds6

About methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 89255162) has the molecular formula C54H68N8O6 and a molecular weight of 925.19 g/mol. Its IUPAC name is methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID89255162
Molecular FormulaC54H68N8O6
Molecular Weight925.19 g/mol
Exact Mass924.53
IUPAC Namemethyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC/C=C1\C=C(\c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)CC1
InChIInChI=1S/C54H68N8O6/c1-7-36-19-21-37(35(4)38-22-24-41-43(31-38)57-49(55-41)45-12-8-26-59(45)51(63)47-14-10-28-61(47)53(65)67-5)20-17-33(2)16-18-34(3)40(30-36)39-23-25-42-44(32-39)58-50(56-42)46-13-9-27-60(46)52(64)48-15-11-29-62(48)54(66)68-6/h7,17,20,22-25,30-34,45-48H,8-16,18-19,21,26-29H2,1-6H3,(H,55,57)(H,56,58)/b20-17-,36-7-,37-35-,40-30+/t33-,34-,45+,46+,47+,48+/m1/s1
InChIKeyMDQQHEFYOQJHMG-SFWDYWDGSA-N
XLogP10.43
TPSA157.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.19
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-4-(difluoromethylidene)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S)-4-(difluoromethylidene)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89255120
3-[(2S,4S,10S,12R)-2-[6-[(1E)-1-[(2Z,4R,7R,8E,10Z)-8-[2-[(2S,4S,10S,12R)-10-(dimethylcarbamoylamino)-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-2-yl]-3H-benzimidazol-5-yl]-10-ethylidene-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]-1H-benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]-1,1-dimethylurea
CID 89254956
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89254957
methyl N-[(2S)-1-[(2S)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]azetidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]azetidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 89255048
methyl N-[(2S)-1-[(4R)-4-[6-[(4E,5Z,7R)-4-[1-[2-[(4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-oxazolidin-4-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89254991
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 89255126
methyl (3S)-3-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58348485
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
N-tert-butyl-2-(6-phenyl-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 141292306
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 89255162) is methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is C/C=C1\C=C(\c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc3nc([C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)OC)[nH]c3c2)CC1.
What is the InChIKey of methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is MDQQHEFYOQJHMG-SFWDYWDGSA-N. The full InChI is InChI=1S/C54H68N8O6/c1-7-36-19-21-37(35(4)38-22-24-41-43(31-38)57-49(55-41)45-12-8-26-59(45)51(63)47-14-10-28-61(47)53(65)67-5)20-17-33(2)16-18-34(3)40(30-36)39-23-25-42-44(32-39)58-50(56-42)46-13-9-27-60(46)52(64)48-15-11-29-62(48)54(66)68-6/h7,17,20,22-25,30-34,45-48H,8-16,18-19,21,26-29H2,1-6H3,(H,55,57)(H,56,58)/b20-17-,36-7-,37-35-,40-30+/t33-,34-,45+,46+,47+,48+/m1/s1.
What are the key properties of methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 925.19 g/mol, XLogP of 10.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2S)-2-[6-[(1E,3Z,6E,7Z,9R,12R)-3-ethylidene-6-[1-[2-[(2S)-1-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-9,12-dimethylcyclododeca-1,7-dien-1-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89255162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).