1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea

C32H37N5O7 — CID 44620628

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

1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 44620628) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
• PubChem CID: 44620628
• Molecular Formula: C32H37N5O7
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.27
• IUPAC Name: 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C32H37N5O7/c1-20-16-37(21(2)18-38)30(39)14-22-13-24(33-31(40)34-25-10-12-27-28(15-25)43-19-42-27)9-11-26(22)44-29(20)17-36(3)32(41)35-23-7-5-4-6-8-23/h4-13,15,20-21,29,38H,14,16-19H2,1-3H3,(H,35,41)(H2,33,34,40)/t20-,21+,29+/m1/s1
• InChIKey: MSSUKTMJPZWHDS-CGQTXMLISA-N
• XLogP: 4.37
• TPSA: 141.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea?

The IUPAC name of 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea (CID 44620628) is 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea.

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

The canonical SMILES for 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1.

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

The InChIKey is MSSUKTMJPZWHDS-CGQTXMLISA-N. The full InChI is InChI=1S/C32H37N5O7/c1-20-16-37(21(2)18-38)30(39)14-22-13-24(33-31(40)34-25-10-12-27-28(15-25)43-19-42-27)9-11-26(22)44-29(20)17-36(3)32(41)35-23-7-5-4-6-8-23/h4-13,15,20-21,29,38H,14,16-19H2,1-3H3,(H,35,41)(H2,33,34,40)/t20-,21+,29+/m1/s1.

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

1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 603.68 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-9-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 44620628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).