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

C20H28ClN3O4 — CID 54645178

IUPACN-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O4/c21-14-4-6-15(7-5-14)23-20(27)22-11-10-16-8-9-17(18(12-25)28-16)24-19(26)13-2-1-3-13/h4-7,13,16-18,25H,1-3,8-12H2,(H,24,26)(H2,22,23,27)/t16-,17+,18-/m1/s1
InChIKeyWRAKJSABWJIGSR-FGTMMUONSA-N
MW409.91 g/mol
LogP2.68
Rot. Bonds7

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

N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide (PubChem CID 54645178) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
PubChem CID54645178
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC NameN-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
SMILESO=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H28ClN3O4/c21-14-4-6-15(7-5-14)23-20(27)22-11-10-16-8-9-17(18(12-25)28-16)24-19(26)13-2-1-3-13/h4-7,13,16-18,25H,1-3,8-12H2,(H,24,26)(H2,22,23,27)/t16-,17+,18-/m1/s1
InChIKeyWRAKJSABWJIGSR-FGTMMUONSA-N
XLogP2.68
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
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-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
3,5-dichloro-N-[2-[(2R,5R,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645411
3,5-dichloro-N-[2-[(2R,5S,6R)-5-(cyclobutanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645410
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645760
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54642006
N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640111
N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640109
N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640425
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide (CID 54645178) is N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide is O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
The InChIKey is WRAKJSABWJIGSR-FGTMMUONSA-N. The full InChI is InChI=1S/C20H28ClN3O4/c21-14-4-6-15(7-5-14)23-20(27)22-11-10-16-8-9-17(18(12-25)28-16)24-19(26)13-2-1-3-13/h4-7,13,16-18,25H,1-3,8-12H2,(H,24,26)(H2,22,23,27)/t16-,17+,18-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide?
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide has a molecular weight of 409.91 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54645178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).