3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid

C43H53N5O5S — CID 155204758

IUPAC3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@](=O)Cc5c(C)ncn5CCC)cc4[nH]2)CCCN3CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C43H53N5O5S/c1-6-8-21-52-22-23-53-35-14-11-31(12-15-35)32-13-18-39-34(24-32)25-33(10-9-20-47(39)28-43(4,5)42(49)50)41-45-37-17-16-36(26-38(37)46-41)54(51)27-40-30(3)44-29-48(40)19-7-2/h11-18,24-26,29H,6-10,19-23,27-28H2,1-5H3,(H,45,46)(H,49,50)/b33-25+/t54-/m1/s1
InChIKeyGDJFDKXFAKYASM-NRYOLRHPSA-N
MW751.99 g/mol
LogP8.90
Rot. Bonds17

About 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid

3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 155204758) has the molecular formula C43H53N5O5S and a molecular weight of 751.99 g/mol. Its IUPAC name is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID155204758
Molecular FormulaC43H53N5O5S
Molecular Weight751.99 g/mol
Exact Mass751.38
IUPAC Name3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@](=O)Cc5c(C)ncn5CCC)cc4[nH]2)CCCN3CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C43H53N5O5S/c1-6-8-21-52-22-23-53-35-14-11-31(12-15-35)32-13-18-39-34(24-32)25-33(10-9-20-47(39)28-43(4,5)42(49)50)41-45-37-17-16-36(26-38(37)46-41)54(51)27-40-30(3)44-29-48(40)19-7-2/h11-18,24-26,29H,6-10,19-23,27-28H2,1-5H3,(H,45,46)(H,49,50)/b33-25+/t54-/m1/s1
InChIKeyGDJFDKXFAKYASM-NRYOLRHPSA-N
XLogP8.90
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.99
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid (CID 155204758) is 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/c2nc4ccc([S@](=O)Cc5c(C)ncn5CCC)cc4[nH]2)CCCN3CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GDJFDKXFAKYASM-NRYOLRHPSA-N. The full InChI is InChI=1S/C43H53N5O5S/c1-6-8-21-52-22-23-53-35-14-11-31(12-15-35)32-13-18-39-34(24-32)25-33(10-9-20-47(39)28-43(4,5)42(49)50)41-45-37-17-16-36(26-38(37)46-41)54(51)27-40-30(3)44-29-48(40)19-7-2/h11-18,24-26,29H,6-10,19-23,27-28H2,1-5H3,(H,45,46)(H,49,50)/b33-25+/t54-/m1/s1.
What are the key properties of 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid?
3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 751.99 g/mol, XLogP of 8.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-8-[4-(2-butoxyethoxy)phenyl]-5-[6-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]-1H-benzimidazol-2-yl]-3,4-dihydro-2H-1-benzazocin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 155204758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).