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

C30H37N5O9S — CID 44501618

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

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 44501618) has the molecular formula C30H37N5O9S and a molecular weight of 643.72 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• PubChem CID: 44501618
• Molecular Formula: C30H37N5O9S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.23
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
• SMILES: Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C30H37N5O9S/c1-17-13-35(18(2)15-36)28(37)11-21-10-23(33-45(39,40)29-19(3)32-44-20(29)4)7-8-24(21)43-27(17)14-34(5)30(38)31-22-6-9-25-26(12-22)42-16-41-25/h6-10,12,17-18,27,33,36H,11,13-16H2,1-5H3,(H,31,38)/t17-,18-,27-/m1/s1
• InChIKey: DLILJDZYEGYIAP-KMVLGAPJSA-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 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 44501618) is 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)O2.

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

The InChIKey is DLILJDZYEGYIAP-KMVLGAPJSA-N. The full InChI is InChI=1S/C30H37N5O9S/c1-17-13-35(18(2)15-36)28(37)11-21-10-23(33-45(39,40)29-19(3)32-44-20(29)4)7-8-24(21)43-27(17)14-34(5)30(38)31-22-6-9-25-26(12-22)42-16-41-25/h6-10,12,17-18,27,33,36H,11,13-16H2,1-5H3,(H,31,38)/t17-,18-,27-/m1/s1.

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

3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea 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 3-(1,3-benzodioxol-5-yl)-1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44501618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).