(2S,4R)-2-benzyl-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-carboxylic acid

C48H56N6O6 — CID 67529704

IUPAC(2S,4R)-2-benzyl-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-carboxylic acid
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@]6(Cc7ccccc7)C[C@@H](OC(C)(C)C)CN6C(=O)O)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C48H56N6O6/c1-46(2,3)59-35-25-41(53(28-35)45(57)58-30-34-15-11-8-12-16-34)42-49-37-21-19-31(23-39(37)50-42)17-18-32-20-22-38-40(24-32)52-43(51-38)48(26-33-13-9-7-10-14-33)27-36(60-47(4,5)6)29-54(48)44(55)56/h7-16,19-24,35-36,41H,17-18,25-30H2,1-6H3,(H,49,50)(H,51,52)(H,55,56)/t35-,36-,41+,48+/m1/s1
InChIKeyWEQJCHBYUQJASV-ZDZXJRTCSA-N
MW813.01 g/mol
LogP9.50
Rot. Bonds11

About (2S,4R)-2-benzyl-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-carboxylic acid

(2S,4R)-2-benzyl-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-carboxylic acid (PubChem CID 67529704) has the molecular formula C48H56N6O6 and a molecular weight of 813.01 g/mol. Its IUPAC name is (2S,4R)-2-benzyl-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-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-benzyl-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-carboxylic acid
PubChem CID67529704
Molecular FormulaC48H56N6O6
Molecular Weight813.01 g/mol
Exact Mass812.43
IUPAC Name(2S,4R)-2-benzyl-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-carboxylic acid
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@]6(Cc7ccccc7)C[C@@H](OC(C)(C)C)CN6C(=O)O)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C48H56N6O6/c1-46(2,3)59-35-25-41(53(28-35)45(57)58-30-34-15-11-8-12-16-34)42-49-37-21-19-31(23-39(37)50-42)17-18-32-20-22-38-40(24-32)52-43(51-38)48(26-33-13-9-7-10-14-33)27-36(60-47(4,5)6)29-54(48)44(55)56/h7-16,19-24,35-36,41H,17-18,25-30H2,1-6H3,(H,49,50)(H,51,52)(H,55,56)/t35-,36-,41+,48+/m1/s1
InChIKeyWEQJCHBYUQJASV-ZDZXJRTCSA-N
XLogP9.50
TPSA145.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-2-benzyl-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-benzyl-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-carboxylic acid?
The IUPAC name of (2S,4R)-2-benzyl-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-carboxylic acid (CID 67529704) is (2S,4R)-2-benzyl-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-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-benzyl-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-carboxylic acid?
The canonical SMILES for (2S,4R)-2-benzyl-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-carboxylic acid is CC(C)(C)O[C@@H]1C[C@@H](c2nc3ccc(CCc4ccc5nc([C@]6(Cc7ccccc7)C[C@@H](OC(C)(C)C)CN6C(=O)O)[nH]c5c4)cc3[nH]2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-2-benzyl-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-carboxylic acid?
The InChIKey is WEQJCHBYUQJASV-ZDZXJRTCSA-N. The full InChI is InChI=1S/C48H56N6O6/c1-46(2,3)59-35-25-41(53(28-35)45(57)58-30-34-15-11-8-12-16-34)42-49-37-21-19-31(23-39(37)50-42)17-18-32-20-22-38-40(24-32)52-43(51-38)48(26-33-13-9-7-10-14-33)27-36(60-47(4,5)6)29-54(48)44(55)56/h7-16,19-24,35-36,41H,17-18,25-30H2,1-6H3,(H,49,50)(H,51,52)(H,55,56)/t35-,36-,41+,48+/m1/s1.
What are the key properties of (2S,4R)-2-benzyl-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-carboxylic acid?
(2S,4R)-2-benzyl-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-carboxylic acid has a molecular weight of 813.01 g/mol, XLogP of 9.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-benzyl-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-carboxylic acid is sourced from PubChem (CID 67529704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).