1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea

C33H39N5O6S — CID 57334205

About 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea

1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea (PubChem CID 57334205) has the molecular formula C33H39N5O6S and a molecular weight of 633.77 g/mol. Its IUPAC name is 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea
• PubChem CID: 57334205
• Molecular Formula: C33H39N5O6S
• Molecular Weight: 633.77 g/mol
• Exact Mass: 633.26
• IUPAC Name: 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea
• SMILES: Cc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc5c4ccn5C)cccc3C(=O)N(C(C)CO)CC2C)cc1
• InChI: InChI=1S/C33H39N5O6S/c1-21-12-14-24(15-13-21)45(42,43)37(5)19-30-22(2)18-38(23(3)20-39)32(40)26-8-6-10-28(31(26)44-30)35-33(41)34-27-9-7-11-29-25(27)16-17-36(29)4/h6-17,22-23,30,39H,18-20H2,1-5H3,(H2,34,35,41)
• InChIKey: NQBMMBGXXGUEMZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 133.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea?

The IUPAC name of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea (CID 57334205) is 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea.

What is the SMILES notation for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea?

The canonical SMILES for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea is Cc1ccc(S(=O)(=O)N(C)CC2Oc3c(NC(=O)Nc4cccc5c4ccn5C)cccc3C(=O)N(C(C)CO)CC2C)cc1.

What is the InChIKey of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea?

The InChIKey is NQBMMBGXXGUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O6S/c1-21-12-14-24(15-13-21)45(42,43)37(5)19-30-22(2)18-38(23(3)20-39)32(40)26-8-6-10-28(31(26)44-30)35-33(41)34-27-9-7-11-29-25(27)16-17-36(29)4/h6-17,22-23,30,39H,18-20H2,1-5H3,(H2,34,35,41).

What are the key properties of 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea?

1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea has a molecular weight of 633.77 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-(1-methylindol-4-yl)urea is sourced from PubChem (CID 57334205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).