1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

C29H34N4O8S2 — CID 44501590

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

1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 44501590) has the molecular formula C29H34N4O8S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• PubChem CID: 44501590
• Molecular Formula: C29H34N4O8S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.18
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C29H34N4O8S2/c1-18-14-33(19(2)16-34)27(35)12-20-11-21(30-29(36)31-22-7-9-24-25(13-22)40-17-39-24)6-8-23(20)41-26(18)15-32(3)43(37,38)28-5-4-10-42-28/h4-11,13,18-19,26,34H,12,14-17H2,1-3H3,(H2,30,31,36)/t18-,19+,26-/m1/s1
• InChIKey: FTXPGJSZMBKNDZ-UYXZNNOOSA-N
• XLogP: 3.59
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 44501590) is 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]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,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)S(=O)(=O)c1cccs1.

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

The InChIKey is FTXPGJSZMBKNDZ-UYXZNNOOSA-N. The full InChI is InChI=1S/C29H34N4O8S2/c1-18-14-33(19(2)16-34)27(35)12-20-11-21(30-29(36)31-22-7-9-24-25(13-22)40-17-39-24)6-8-23(20)41-26(18)15-32(3)43(37,38)28-5-4-10-42-28/h4-11,13,18-19,26,34H,12,14-17H2,1-3H3,(H2,30,31,36)/t18-,19+,26-/m1/s1.

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

1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 630.75 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 44501590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).