N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

C21H24Cl2N4O5 — CID 54640347

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO
InChIInChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18-/m0/s1
InChIKeyHMAQNEDPCLDOSX-QGTPRVQTSA-N
MW483.35 g/mol
LogP3.11
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54640347) has the molecular formula C21H24Cl2N4O5 and a molecular weight of 483.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
PubChem CID54640347
Molecular FormulaC21H24Cl2N4O5
Molecular Weight483.35 g/mol
Exact Mass482.11
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
SMILESCc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO
InChIInChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18-/m0/s1
InChIKeyHMAQNEDPCLDOSX-QGTPRVQTSA-N
XLogP3.11
TPSA125.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54640347) is N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is Cc1noc(C)c1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@H]1CO.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
The InChIKey is HMAQNEDPCLDOSX-QGTPRVQTSA-N. The full InChI is InChI=1S/C21H24Cl2N4O5/c1-11-20(12(2)32-27-11)26-21(30)25-17-6-4-14(31-18(17)10-28)8-19(29)24-9-13-3-5-15(22)16(23)7-13/h3-7,14,17-18,28H,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17+,18-/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 483.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-[(2R,3R,6R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54640347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).