ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate

C56H73N9O10 — CID 59616981

IUPACethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)nc2cc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n(C(=O)OCC)c5c4)N3c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C56H73N9O10/c1-12-74-54(70)64-42-25-19-34(30-39(42)58-49(64)44-17-15-29-62(44)51(67)47(33(5)6)60-53(69)73-11)40-26-27-41(63(40)37-22-20-36(21-23-37)56(7,8)9)35-18-24-38-45(31-35)65(55(71)75-13-2)48(57-38)43-16-14-28-61(43)50(66)46(32(3)4)59-52(68)72-10/h18-25,30-33,40-41,43-44,46-47H,12-17,26-29H2,1-11H3,(H,59,68)(H,60,69)/t40-,41-,43+,44+,46+,47+/m1/s1
InChIKeyOITNQURGKOKBQN-BPHHNAMGSA-N
MW1032.25 g/mol
LogP9.86
Rot. Bonds13

About ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate

ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate (PubChem CID 59616981) has the molecular formula C56H73N9O10 and a molecular weight of 1032.25 g/mol. Its IUPAC name is ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate
PubChem CID59616981
Molecular FormulaC56H73N9O10
Molecular Weight1032.25 g/mol
Exact Mass1031.55
IUPAC Nameethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)nc2cc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n(C(=O)OCC)c5c4)N3c3ccc(C(C)(C)C)cc3)ccc21
InChIInChI=1S/C56H73N9O10/c1-12-74-54(70)64-42-25-19-34(30-39(42)58-49(64)44-17-15-29-62(44)51(67)47(33(5)6)60-53(69)73-11)40-26-27-41(63(40)37-22-20-36(21-23-37)56(7,8)9)35-18-24-38-45(31-35)65(55(71)75-13-2)48(57-38)43-16-14-28-61(43)50(66)46(32(3)4)59-52(68)72-10/h18-25,30-33,40-41,43-44,46-47H,12-17,26-29H2,1-11H3,(H,59,68)(H,60,69)/t40-,41-,43+,44+,46+,47+/m1/s1
InChIKeyOITNQURGKOKBQN-BPHHNAMGSA-N
XLogP9.86
TPSA208.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.25
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate with MolForge

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Related Compounds

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)-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
[(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
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-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617008
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-[1-[2-[3-[4-[5-[4-[5-[1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-1H-pyrazol-3-yl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90779183
methyl N-[(2S)-1-[(2S)-2-[6-[(2R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87502445
methyl N-[(2S)-1-[(2S)-2-[6-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
CID 173055633
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
methyl N-[1-[2-[6-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
CID 91005031
methyl N-[(2S)-1-[(2S)-2-[[4-[1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobut-3-en-2-yl]carbamate
CID 163460224

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate (CID 59616981) is ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate is CCOC(=O)n1c([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)nc2cc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n(C(=O)OCC)c5c4)N3c3ccc(C(C)(C)C)cc3)ccc21.
What is the InChIKey of ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate?
The InChIKey is OITNQURGKOKBQN-BPHHNAMGSA-N. The full InChI is InChI=1S/C56H73N9O10/c1-12-74-54(70)64-42-25-19-34(30-39(42)58-49(64)44-17-15-29-62(44)51(67)47(33(5)6)60-53(69)73-11)40-26-27-41(63(40)37-22-20-36(21-23-37)56(7,8)9)35-18-24-38-45(31-35)65(55(71)75-13-2)48(57-38)43-16-14-28-61(43)50(66)46(32(3)4)59-52(68)72-10/h18-25,30-33,40-41,43-44,46-47H,12-17,26-29H2,1-11H3,(H,59,68)(H,60,69)/t40-,41-,43+,44+,46+,47+/m1/s1.
What are the key properties of ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate?
ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate has a molecular weight of 1032.25 g/mol, XLogP of 9.86, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[1-ethoxycarbonyl-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]benzimidazole-1-carboxylate is sourced from PubChem (CID 59616981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).