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

C34H40N6O6 — CID 54614307

About 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

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 (PubChem CID 54614307) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54614307
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: 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
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C34H40N6O6/c1-20-17-40(21(2)19-41)31(42)16-25-15-26(35-33(43)36-28-12-8-10-24-9-6-7-11-27(24)28)13-14-29(25)45-30(20)18-39(5)34(44)37-32-22(3)38-46-23(32)4/h6-15,20-21,30,41H,16-19H2,1-5H3,(H,37,44)(H2,35,36,43)/t20-,21+,30+/m1/s1
• InChIKey: UJLAATSDDNROQD-QPPRZBLKSA-N
• XLogP: 5.40
• TPSA: 149.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C.

What is the InChIKey of 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?

The InChIKey is UJLAATSDDNROQD-QPPRZBLKSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-20-17-40(21(2)19-41)31(42)16-25-15-26(35-33(43)36-28-12-8-10-24-9-6-7-11-27(24)28)13-14-29(25)45-30(20)18-39(5)34(44)37-32-22(3)38-46-23(32)4/h6-15,20-21,30,41H,16-19H2,1-5H3,(H,37,44)(H2,35,36,43)/t20-,21+,30+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 628.73 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54614307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).