N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

C26H37N7O5S — CID 15605606

IUPACN-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(=O)(=O)c2cn(C)cn2)c2ccccc21
InChIInChI=1S/C26H37N7O5S/c1-17(2)32-22-7-5-6-8-23(22)33(26(32)36)25(35)28-18-11-19-9-10-20(12-18)31(19)14-21(34)13-30(4)39(37,38)24-15-29(3)16-27-24/h5-8,15-21,34H,9-14H2,1-4H3,(H,28,35)/t18?,19-,20+,21-/m0/s1
InChIKeyMZMHJTVJLSVCNF-VTHDOGFWSA-N
MW559.69 g/mol
LogP1.35
Rot. Bonds8

About N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (PubChem CID 15605606) has the molecular formula C26H37N7O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
PubChem CID15605606
Molecular FormulaC26H37N7O5S
Molecular Weight559.69 g/mol
Exact Mass559.26
IUPAC NameN-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
SMILESCC(C)n1c(=O)n(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(=O)(=O)c2cn(C)cn2)c2ccccc21
InChIInChI=1S/C26H37N7O5S/c1-17(2)32-22-7-5-6-8-23(22)33(26(32)36)25(35)28-18-11-19-9-10-20(12-18)31(19)14-21(34)13-30(4)39(37,38)24-15-29(3)16-27-24/h5-8,15-21,34H,9-14H2,1-4H3,(H,28,35)/t18?,19-,20+,21-/m0/s1
InChIKeyMZMHJTVJLSVCNF-VTHDOGFWSA-N
XLogP1.35
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide (CID 15605606) is N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is CC(C)n1c(=O)n(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(=O)(=O)c2cn(C)cn2)c2ccccc21.
What is the InChIKey of N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
The InChIKey is MZMHJTVJLSVCNF-VTHDOGFWSA-N. The full InChI is InChI=1S/C26H37N7O5S/c1-17(2)32-22-7-5-6-8-23(22)33(26(32)36)25(35)28-18-11-19-9-10-20(12-18)31(19)14-21(34)13-30(4)39(37,38)24-15-29(3)16-27-24/h5-8,15-21,34H,9-14H2,1-4H3,(H,28,35)/t18?,19-,20+,21-/m0/s1.
What are the key properties of N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide?
N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[(2R)-2-hydroxy-3-[methyl-(1-methylimidazol-4-yl)sulfonylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide is sourced from PubChem (CID 15605606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).