N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

C19H30N2O4 — CID 54644837

IUPACN-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCCCC1
InChIInChI=1S/C19H30N2O4/c22-12-17-16(21-19(24)13-5-4-6-13)10-9-15(25-17)11-18(23)20-14-7-2-1-3-8-14/h9-10,13-17,22H,1-8,11-12H2,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyOJFPALJTLFWFEV-ULQDDVLXSA-N
MW350.46 g/mol
LogP1.43
Rot. Bonds6

About N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide

N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (PubChem CID 54644837) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
PubChem CID54644837
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC NameN-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
SMILESO=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCCCC1
InChIInChI=1S/C19H30N2O4/c22-12-17-16(21-19(24)13-5-4-6-13)10-9-15(25-17)11-18(23)20-14-7-2-1-3-8-14/h9-10,13-17,22H,1-8,11-12H2,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1
InChIKeyOJFPALJTLFWFEV-ULQDDVLXSA-N
XLogP1.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3R,6S)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644839
N-[(2R,3R,6S)-6-[2-(cyclobutylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54645502
N-[(2R,3R,6R)-6-[2-(ethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54641494
N-cyclohexyl-2-[(2R,3S,6S)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54640378
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644877
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54639234
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
N-[(2S,3R,6S)-6-[2-(cyclopropylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxane-4-carboxamide
CID 54640925
N-[(2S,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54644733
2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
CID 54645559
N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639976
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54639806

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide (CID 54644837) is N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCCCC1.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
The InChIKey is OJFPALJTLFWFEV-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H30N2O4/c22-12-17-16(21-19(24)13-5-4-6-13)10-9-15(25-17)11-18(23)20-14-7-2-1-3-8-14/h9-10,13-17,22H,1-8,11-12H2,(H,20,23)(H,21,24)/t15-,16-,17-/m0/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide?
N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide has a molecular weight of 350.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 54644837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).