benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C48H56N6O6 — CID 44817148

IUPACbenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@@H]6C[C@@H](OC(C)(C)C)CN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C48H56N6O6/c1-47(2,3)59-35-25-41(53(27-35)45(55)57-29-33-13-9-7-10-14-33)43-49-37-21-19-31(23-39(37)51-43)17-18-32-20-22-38-40(24-32)52-44(50-38)42-26-36(60-48(4,5)6)28-54(42)46(56)58-30-34-15-11-8-12-16-34/h7-16,19-24,35-36,41-42H,17-18,25-30H2,1-6H3,(H,49,51)(H,50,52)/t35-,36-,41+,42+/m1/s1
InChIKeyCSUBBXMYUXYDOP-IZKYIMQZSA-N
MW813.01 g/mol
LogP9.76
Rot. Bonds11

About benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 44817148) has the molecular formula C48H56N6O6 and a molecular weight of 813.01 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID44817148
Molecular FormulaC48H56N6O6
Molecular Weight813.01 g/mol
Exact Mass812.43
IUPAC Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@@H]6C[C@@H](OC(C)(C)C)CN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C48H56N6O6/c1-47(2,3)59-35-25-41(53(27-35)45(55)57-29-33-13-9-7-10-14-33)43-49-37-21-19-31(23-39(37)51-43)17-18-32-20-22-38-40(24-32)52-44(50-38)42-26-36(60-48(4,5)6)28-54(42)46(56)58-30-34-15-11-8-12-16-34/h7-16,19-24,35-36,41-42H,17-18,25-30H2,1-6H3,(H,49,51)(H,50,52)/t35-,36-,41+,42+/m1/s1
InChIKeyCSUBBXMYUXYDOP-IZKYIMQZSA-N
XLogP9.76
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 44817148) is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@@H]6C[C@@H](OC(C)(C)C)CN6C(=O)OCc6ccccc6)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CSUBBXMYUXYDOP-IZKYIMQZSA-N. The full InChI is InChI=1S/C48H56N6O6/c1-47(2,3)59-35-25-41(53(27-35)45(55)57-29-33-13-9-7-10-14-33)43-49-37-21-19-31(23-39(37)51-43)17-18-32-20-22-38-40(24-32)52-44(50-38)42-26-36(60-48(4,5)6)28-54(42)46(56)58-30-34-15-11-8-12-16-34/h7-16,19-24,35-36,41-42H,17-18,25-30H2,1-6H3,(H,49,51)(H,50,52)/t35-,36-,41+,42+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 813.01 g/mol, XLogP of 9.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44817148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).