1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

C30H37N5O9S — CID 54614298

About 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 54614298) has the molecular formula C30H37N5O9S and a molecular weight of 643.72 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• PubChem CID: 54614298
• Molecular Formula: C30H37N5O9S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.23
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C30H37N5O9S/c1-17-13-35(18(2)15-36)28(37)11-21-10-22(31-30(38)32-23-7-9-25-26(12-23)42-16-41-25)6-8-24(21)43-27(17)14-34(5)45(39,40)29-19(3)33-44-20(29)4/h6-10,12,17-18,27,36H,11,13-16H2,1-5H3,(H2,31,32,38)/t17-,18-,27+/m0/s1
• InChIKey: MWCVFAIKIBHHKS-SORZYCEUSA-N
• XLogP: 3.13
• TPSA: 172.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 54614298) is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

The InChIKey is MWCVFAIKIBHHKS-SORZYCEUSA-N. The full InChI is InChI=1S/C30H37N5O9S/c1-17-13-35(18(2)15-36)28(37)11-21-10-22(31-30(38)32-23-7-9-25-26(12-23)42-16-41-25)6-8-24(21)43-27(17)14-34(5)45(39,40)29-19(3)33-44-20(29)4/h6-10,12,17-18,27,36H,11,13-16H2,1-5H3,(H2,31,32,38)/t17-,18-,27+/m0/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 643.72 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 54614298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).