N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide

C17H31N3O4 — CID 54645369

IUPACN-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
SMILESCN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO
InChIInChI=1S/C17H31N3O4/c1-20(2)10-16(22)19-14-7-6-13(24-15(14)11-21)8-9-18-17(23)12-4-3-5-12/h12-15,21H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t13-,14+,15-/m0/s1
InChIKeyJSZSNWADUSCDCO-ZNMIVQPWSA-N
MW341.45 g/mol
LogP-0.12
Rot. Bonds8

About N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide

N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide (PubChem CID 54645369) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
PubChem CID54645369
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC NameN-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
SMILESCN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO
InChIInChI=1S/C17H31N3O4/c1-20(2)10-16(22)19-14-7-6-13(24-15(14)11-21)8-9-18-17(23)12-4-3-5-12/h12-15,21H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t13-,14+,15-/m0/s1
InChIKeyJSZSNWADUSCDCO-ZNMIVQPWSA-N
XLogP-0.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54641414
N-[2-[(2S,5S,6R)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645451
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645512
N-[2-[(2S,5R,6R)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopropanecarboxamide
CID 54639273
N-[2-[(2R,5S,6S)-5-acetamido-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopropanecarboxamide
CID 54639270
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]cyclopropanecarboxamide
CID 54644908
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645618
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54641040
N-[(2R,3R,6R)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54641384
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide (CID 54645369) is N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide is CN(C)CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCC2)O[C@H]1CO.
What is the InChIKey of N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide?
The InChIKey is JSZSNWADUSCDCO-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-20(2)10-16(22)19-14-7-6-13(24-15(14)11-21)8-9-18-17(23)12-4-3-5-12/h12-15,21H,3-11H2,1-2H3,(H,18,23)(H,19,22)/t13-,14+,15-/m0/s1.
What are the key properties of N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide?
N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide has a molecular weight of 341.45 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6R)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 54645369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).