tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

C30H42N4O6 — CID 175514007

About tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (PubChem CID 175514007) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
• PubChem CID: 175514007
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
• SMILES: CN(C)CCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H42N4O6/c1-29(2,3)39-27(37)21-11-15-23(16-12-21)32-26(36)24(33-28(38)40-30(4,5)6)19-20-9-13-22(14-10-20)31-25(35)17-18-34(7)8/h9-16,24H,17-19H2,1-8H3,(H,31,35)(H,32,36)(H,33,38)
• InChIKey: SBKYIMNGHZKCTA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (CID 175514007) is tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is CN(C)CCC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

The InChIKey is SBKYIMNGHZKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-29(2,3)39-27(37)21-11-15-23(16-12-21)32-26(36)24(33-28(38)40-30(4,5)6)19-20-9-13-22(14-10-20)31-25(35)17-18-34(7)8/h9-16,24H,17-19H2,1-8H3,(H,31,35)(H,32,36)(H,33,38).

What are the key properties of tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?

tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate has a molecular weight of 554.69 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 175514007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).