N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide

C19H26ClN3O4 — CID 54644789

IUPACN-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H26ClN3O4/c20-13-3-5-14(6-4-13)22-19(26)21-10-9-15-7-8-16(17(11-24)27-15)23-18(25)12-1-2-12/h3-6,12,15-17,24H,1-2,7-11H2,(H,23,25)(H2,21,22,26)/t15-,16+,17+/m0/s1
InChIKeyGLBDSUNETLJFTE-GVDBMIGSSA-N
MW395.89 g/mol
LogP2.29
Rot. Bonds7

About N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide

N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide (PubChem CID 54644789) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
PubChem CID54644789
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC NameN-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H26ClN3O4/c20-13-3-5-14(6-4-13)22-19(26)21-10-9-15-7-8-16(17(11-24)27-15)23-18(25)12-1-2-12/h3-6,12,15-17,24H,1-2,7-11H2,(H,23,25)(H2,21,22,26)/t15-,16+,17+/m0/s1
InChIKeyGLBDSUNETLJFTE-GVDBMIGSSA-N
XLogP2.29
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54641966
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54642006
N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640109
N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640111
N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640425
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide (CID 54644789) is N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide is O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide?
The InChIKey is GLBDSUNETLJFTE-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H26ClN3O4/c20-13-3-5-14(6-4-13)22-19(26)21-10-9-15-7-8-16(17(11-24)27-15)23-18(25)12-1-2-12/h3-6,12,15-17,24H,1-2,7-11H2,(H,23,25)(H2,21,22,26)/t15-,16+,17+/m0/s1.
What are the key properties of N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide?
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide has a molecular weight of 395.89 g/mol, XLogP of 2.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54644789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).