N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide

C20H30N4O4 — CID 71759717

IUPACN-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@@H]1C
InChIInChI=1S/C20H30N4O4/c1-12(2)21-20(27)22-16-9-7-8-15-18(16)28-17(11-23(5)14(4)25)13(3)10-24(6)19(15)26/h7-9,12-13,17H,10-11H2,1-6H3,(H2,21,22,27)/t13-,17-/m0/s1
InChIKeyXCOQKNQHNZSMKW-GUYCJALGSA-N
MW390.48 g/mol
LogP2.16
Rot. Bonds4

About N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide

N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide (PubChem CID 71759717) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
PubChem CID71759717
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC NameN-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@@H]1C
InChIInChI=1S/C20H30N4O4/c1-12(2)21-20(27)22-16-9-7-8-15-18(16)28-17(11-23(5)14(4)25)13(3)10-24(6)19(15)26/h7-9,12-13,17H,10-11H2,1-6H3,(H2,21,22,27)/t13-,17-/m0/s1
InChIKeyXCOQKNQHNZSMKW-GUYCJALGSA-N
XLogP2.16
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3S)-10-amino-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759370
1-[[(2S,3R)-10-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759079
3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 134829969
3-(1,3-benzodioxol-5-yl)-1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
CID 44500065
1-[[(2S,3S)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759750
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299
1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-propan-2-ylurea
CID 44504252
1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759343
N-[(2S,3S)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]methanesulfonamide
CID 71758943
1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71760049
1-[(2R,3R)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759574
N-(2-aminophenyl)-N'-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]heptanediamide
CID 44506785

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide (CID 71759717) is N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide is CC(=O)N(C)C[C@@H]1Oc2c(NC(=O)NC(C)C)cccc2C(=O)N(C)C[C@@H]1C.
What is the InChIKey of N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide?
The InChIKey is XCOQKNQHNZSMKW-GUYCJALGSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-12(2)21-20(27)22-16-9-7-8-15-18(16)28-17(11-23(5)14(4)25)13(3)10-24(6)19(15)26/h7-9,12-13,17H,10-11H2,1-6H3,(H2,21,22,27)/t13-,17-/m0/s1.
What are the key properties of N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide?
N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide has a molecular weight of 390.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 71759717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).