N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

C22H30ClN3O4 — CID 54642584

IUPACN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O4/c23-16-8-6-15(7-9-16)13-24-21(28)12-18-10-11-19(20(14-27)30-18)26-22(29)25-17-4-2-1-3-5-17/h6-11,17-20,27H,1-5,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m1/s1
InChIKeyXHVPXRPDTSKFBG-AABGKKOBSA-N
MW435.95 g/mol
LogP2.66
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54642584) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54642584
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESO=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN3O4/c23-16-8-6-15(7-9-16)13-24-21(28)12-18-10-11-19(20(14-27)30-18)26-22(29)25-17-4-2-1-3-5-17/h6-11,17-20,27H,1-5,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m1/s1
InChIKeyXHVPXRPDTSKFBG-AABGKKOBSA-N
XLogP2.66
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-cyclopropylacetamide
CID 54641991
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6R)-3-[[2-(dimethylamino)acetyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641737
2-[(2R,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 54640499
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643376
methyl 2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetate
CID 53382586
2-[(2S,3R,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N,N-dimethylacetamide
CID 54645559
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54645120
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644877
N-[(4-chlorophenyl)methyl]-2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54643731
N-[(2S,3S,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54639285
N-[(2S,3R,6R)-6-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 53382658
N-[(2R,3S,6R)-6-[2-(cyclohexylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54644837

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54642584) is N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is XHVPXRPDTSKFBG-AABGKKOBSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c23-16-8-6-15(7-9-16)13-24-21(28)12-18-10-11-19(20(14-27)30-18)26-22(29)25-17-4-2-1-3-5-17/h6-11,17-20,27H,1-5,12-14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20+/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 435.95 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(2R,3S,6S)-3-(cyclohexylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54642584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).