2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide

C22H25N3O5 — CID 54644957

IUPAC2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
SMILESCOc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1
InChIInChI=1S/C22H25N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-12,18-20,26H,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m1/s1
InChIKeyPFMWSTJZTYXRIR-HSALFYBXSA-N
MW411.46 g/mol
LogP2.53
Rot. Bonds7

About 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide (PubChem CID 54644957) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
PubChem CID54644957
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide
SMILESCOc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1
InChIInChI=1S/C22H25N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-12,18-20,26H,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m1/s1
InChIKeyPFMWSTJZTYXRIR-HSALFYBXSA-N
XLogP2.53
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643515
1-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54643517
1-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)-3,6-dihydro-2H-pyran-3-yl]-3-(3-methoxyphenyl)urea
CID 54640133
2-[(2R,3R,6S)-2-(hydroxymethyl)-3-(phenylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]acetic acid
CID 54640165
2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-phenylacetamide
CID 54645010
N-cyclohexyl-2-[(2R,3R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54639976
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)carbamoylamino]oxan-2-yl]-N-(4-phenylphenyl)acetamide
CID 54640759
2-[(2R,3R,6S)-3-[(2,5-difluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 54644550
2-[(2S,3R,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54642300
N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54638664
methyl 2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetate
CID 54638773
2-[(2S,3S,6R)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 54638959

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide (CID 54644957) is 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide is COc1cccc(NC(=O)N[C@H]2C=C[C@H](CC(=O)Nc3ccccc3)O[C@@H]2CO)c1.
What is the InChIKey of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide?
The InChIKey is PFMWSTJZTYXRIR-HSALFYBXSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-17-9-5-8-16(12-17)24-22(28)25-19-11-10-18(30-20(19)14-26)13-21(27)23-15-6-3-2-4-7-15/h2-12,18-20,26H,13-14H2,1H3,(H,23,27)(H2,24,25,28)/t18-,19+,20-/m1/s1.
What are the key properties of 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide?
2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide has a molecular weight of 411.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,6S)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-phenylacetamide is sourced from PubChem (CID 54644957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).