1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

C33H41N7O5S — CID 57335410

About 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea

1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (PubChem CID 57335410) has the molecular formula C33H41N7O5S and a molecular weight of 647.80 g/mol. Its IUPAC name is 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• PubChem CID: 57335410
• Molecular Formula: C33H41N7O5S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.29
• IUPAC Name: 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
• SMILES: CC1CN(C(C)CN(C)C)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C33H41N7O5S/c1-22-17-40(23(2)18-37(3)4)32(41)26-14-10-16-28(36-33(42)35-27-15-9-12-24-11-7-8-13-25(24)27)31(26)45-29(22)19-39(6)46(43,44)30-20-38(5)21-34-30/h7-16,20-23,29H,17-19H2,1-6H3,(H2,35,36,42)
• InChIKey: ZRYSHWNOIZUWOL-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea (CID 57335410) is 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is CC1CN(C(C)CN(C)C)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2OC1CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

The InChIKey is ZRYSHWNOIZUWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5S/c1-22-17-40(23(2)18-37(3)4)32(41)26-14-10-16-28(36-33(42)35-27-15-9-12-24-11-7-8-13-25(24)27)31(26)45-29(22)19-39(6)46(43,44)30-20-38(5)21-34-30/h7-16,20-23,29H,17-19H2,1-6H3,(H2,35,36,42).

What are the key properties of 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea?

1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea has a molecular weight of 647.80 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(dimethylamino)propan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 57335410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).