N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

C21H26Cl2N4O5 — CID 54641134

IUPACN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESCc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO
InChIInChI=1S/C21H26Cl2N4O5/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/h3,5,7,14,17-18,28H,4,6,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18+/m0/s1
InChIKeyPLXQZJRBLQQGKU-JCGIZDLHSA-N
MW485.37 g/mol
LogP3.33
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide

N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (PubChem CID 54641134) has the molecular formula C21H26Cl2N4O5 and a molecular weight of 485.37 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
PubChem CID54641134
Molecular FormulaC21H26Cl2N4O5
Molecular Weight485.37 g/mol
Exact Mass484.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
SMILESCc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO
InChIInChI=1S/C21H26Cl2N4O5/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/h3,5,7,14,17-18,28H,4,6,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18+/m0/s1
InChIKeyPLXQZJRBLQQGKU-JCGIZDLHSA-N
XLogP3.33
TPSA125.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641130
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
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643305
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643304
N-[2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54639596
N-[(4-chlorophenyl)methyl]-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644445
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644449
N-[2-[(2R,5R,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645726
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54642794
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641819
N-[(4-chlorophenyl)methyl]-2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(2-methoxyacetyl)amino]oxan-2-yl]acetamide
CID 54641815
N-benzyl-2-[(2S,5S,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54640336

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide (CID 54641134) is N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is Cc1noc(C)c1NC(=O)N[C@H]1CC[C@@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)O[C@@H]1CO.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
The InChIKey is PLXQZJRBLQQGKU-JCGIZDLHSA-N. The full InChI is InChI=1S/C21H26Cl2N4O5/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/h3,5,7,14,17-18,28H,4,6,8-10H2,1-2H3,(H,24,29)(H2,25,26,30)/t14-,17-,18+/m0/s1.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide?
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide has a molecular weight of 485.37 g/mol, XLogP of 3.33, 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-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 54641134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).