5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid

C48H60N6O7 — CID 158674956

IUPAC5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid
SMILESCCC(CC(CC)c1ccccc1)C(=O)O.CCC(CCC(CC(CC)c1ccccc1)C(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.Nc1ccc2[nH]c(=O)[nH]c2c1.[2H]C#C
InChIInChI=1S/C25H31N3O4.C14H20O2.C7H7N3O.C2H2/c1-3-16(23(29)26-20-12-13-21-22(15-20)28-25(32)27-21)10-11-19(24(30)31)14-17(4-2)18-8-6-5-7-9-18;1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;8-4-1-2-5-6(3-4)10-7(11)9-5;1-2/h5-9,12-13,15-17,19H,3-4,10-11,14H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32);5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-3H,8H2,(H2,9,10,11);1-2H/i;;;1D
InChIKeyIEJZSNAPUPVVCR-PBJKEDEQSA-N
MW834.05 g/mol
LogP9.25
Rot. Bonds17

About 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid

5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid (PubChem CID 158674956) has the molecular formula C48H60N6O7 and a molecular weight of 834.05 g/mol. Its IUPAC name is 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid.

Molecular Properties

Compound Name5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid
PubChem CID158674956
Molecular FormulaC48H60N6O7
Molecular Weight834.05 g/mol
Exact Mass833.46
IUPAC Name5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid
SMILESCCC(CC(CC)c1ccccc1)C(=O)O.CCC(CCC(CC(CC)c1ccccc1)C(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.Nc1ccc2[nH]c(=O)[nH]c2c1.[2H]C#C
InChIInChI=1S/C25H31N3O4.C14H20O2.C7H7N3O.C2H2/c1-3-16(23(29)26-20-12-13-21-22(15-20)28-25(32)27-21)10-11-19(24(30)31)14-17(4-2)18-8-6-5-7-9-18;1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;8-4-1-2-5-6(3-4)10-7(11)9-5;1-2/h5-9,12-13,15-17,19H,3-4,10-11,14H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32);5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-3H,8H2,(H2,9,10,11);1-2H/i;;;1D
InChIKeyIEJZSNAPUPVVCR-PBJKEDEQSA-N
XLogP9.25
TPSA227.02 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.05
LogP ≤ 59.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid?
The IUPAC name of 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid (CID 158674956) is 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid.
What is the SMILES notation for 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid?
The canonical SMILES for 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid is CCC(CC(CC)c1ccccc1)C(=O)O.CCC(CCC(CC(CC)c1ccccc1)C(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.Nc1ccc2[nH]c(=O)[nH]c2c1.[2H]C#C.
What is the InChIKey of 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid?
The InChIKey is IEJZSNAPUPVVCR-PBJKEDEQSA-N. The full InChI is InChI=1S/C25H31N3O4.C14H20O2.C7H7N3O.C2H2/c1-3-16(23(29)26-20-12-13-21-22(15-20)28-25(32)27-21)10-11-19(24(30)31)14-17(4-2)18-8-6-5-7-9-18;1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;8-4-1-2-5-6(3-4)10-7(11)9-5;1-2/h5-9,12-13,15-17,19H,3-4,10-11,14H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32);5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-3H,8H2,(H2,9,10,11);1-2H/i;;;1D.
What are the key properties of 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid?
5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid has a molecular weight of 834.05 g/mol, XLogP of 9.25, 17 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dihydrobenzimidazol-2-one;deuterioethyne;2-ethyl-4-phenylhexanoic acid;5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoyl]-2-(2-phenylbutyl)heptanoic acid is sourced from PubChem (CID 158674956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).