N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide

C19H32N4O5S — CID 54638278

IUPACN-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide
SMILESCn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1
InChIInChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17+/m0/s1
InChIKeyVHNINRJVEBHVBF-YESZJQIVSA-N
MW428.56 g/mol
LogP0.69
Rot. Bonds8

About N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide

N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54638278) has the molecular formula C19H32N4O5S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54638278
Molecular FormulaC19H32N4O5S
Molecular Weight428.56 g/mol
Exact Mass428.21
IUPAC NameN-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide
SMILESCn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1
InChIInChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17+/m0/s1
InChIKeyVHNINRJVEBHVBF-YESZJQIVSA-N
XLogP0.69
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide (CID 54638278) is N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide is Cn1cnc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)NCC3CCCCC3)O[C@@H]2CO)c1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is VHNINRJVEBHVBF-YESZJQIVSA-N. The full InChI is InChI=1S/C19H32N4O5S/c1-23-11-19(21-13-23)29(26,27)22-16-8-7-15(28-17(16)12-24)9-18(25)20-10-14-5-3-2-4-6-14/h11,13-17,22,24H,2-10,12H2,1H3,(H,20,25)/t15-,16-,17+/m0/s1.
What are the key properties of N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide?
N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54638278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).