1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

C36H41N5O6 — CID 44504882

IUPAC1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C36H41N5O6/c1-23-20-41(24(2)22-42)34(43)19-26-18-28(37-35(44)39-31-11-7-9-25-8-5-6-10-30(25)31)14-17-32(26)47-33(23)21-40(3)36(45)38-27-12-15-29(46-4)16-13-27/h5-18,23-24,33,42H,19-22H2,1-4H3,(H,38,45)(H2,37,39,44)/t23-,24-,33+/m1/s1
InChIKeyQIXSEUDAAUFYEQ-PYAKLNENSA-N
MW639.75 g/mol
LogP5.81
Rot. Bonds8

About 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea

1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44504882) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
PubChem CID44504882
Molecular FormulaC36H41N5O6
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC Name1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C36H41N5O6/c1-23-20-41(24(2)22-42)34(43)19-26-18-28(37-35(44)39-31-11-7-9-25-8-5-6-10-30(25)31)14-17-32(26)47-33(23)21-40(3)36(45)38-27-12-15-29(46-4)16-13-27/h5-18,23-24,33,42H,19-22H2,1-4H3,(H,38,45)(H2,37,39,44)/t23-,24-,33+/m1/s1
InChIKeyQIXSEUDAAUFYEQ-PYAKLNENSA-N
XLogP5.81
TPSA132.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea with MolForge

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Related Compounds

1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44504414
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(phenylcarbamoylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44504404
1-[[(2S,3R)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44503733
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44504403
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503725
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 44503779
1-[[(2R,3S)-9-[(4-fluorophenyl)carbamoylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 44504348
1-[[(2S,3S)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 54614311
1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 54614637
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54614307
1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
CID 44502387
1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
CID 44504601

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44504882) is 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is QIXSEUDAAUFYEQ-PYAKLNENSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-23-20-41(24(2)22-42)34(43)19-26-18-28(37-35(44)39-31-11-7-9-25-8-5-6-10-30(25)31)14-17-32(26)47-33(23)21-40(3)36(45)38-27-12-15-29(46-4)16-13-27/h5-18,23-24,33,42H,19-22H2,1-4H3,(H,38,45)(H2,37,39,44)/t23-,24-,33+/m1/s1.
What are the key properties of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea?
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 639.75 g/mol, XLogP of 5.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-(naphthalen-1-ylcarbamoylamino)-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44504882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).