butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate

C36H43N5O10 — CID 69026097

About butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate

butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate (PubChem CID 69026097) has the molecular formula C36H43N5O10 and a molecular weight of 705.77 g/mol. Its IUPAC name is butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 69026097
• Molecular Formula: C36H43N5O10
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.30
• IUPAC Name: butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate
• SMILES: CCCCOC(=O)N(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OC(O)=C(O)O2
• InChI: InChI=1S/C36H43N5O10/c1-6-7-20-48-35(47)40(5)18-19-41(33(45)37-25-16-17-28-29(21-25)50-32(44)31(43)49-28)22-23-12-14-24(15-13-23)30(42)38-26-10-8-9-11-27(26)39-34(46)51-36(2,3)4/h8-17,21,43-44H,6-7,18-20,22H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)
• InChIKey: ZMXMDIOWFYKWGD-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 188.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate (CID 69026097) is butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate is CCCCOC(=O)N(C)CCN(Cc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1)C(=O)Nc1ccc2c(c1)OC(O)=C(O)O2.

What is the InChIKey of butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is ZMXMDIOWFYKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O10/c1-6-7-20-48-35(47)40(5)18-19-41(33(45)37-25-16-17-28-29(21-25)50-32(44)31(43)49-28)22-23-12-14-24(15-13-23)30(42)38-26-10-8-9-11-27(26)39-34(46)51-36(2,3)4/h8-17,21,43-44H,6-7,18-20,22H2,1-5H3,(H,37,45)(H,38,42)(H,39,46).

What are the key properties of butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate?

butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 705.77 g/mol, XLogP of 7.20, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 69026097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).