methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate

C34H40N4O6 — CID 70260033

About methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate

methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70260033) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
• PubChem CID: 70260033
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)NCC(=O)N(CC2CCCC2)c2ccccc2OCC(=O)N(C)c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C34H40N4O6/c1-23-16-24(2)18-28(17-23)37(3)32(40)22-44-30-15-8-7-14-29(30)38(21-25-10-5-6-11-25)31(39)20-35-34(42)36-27-13-9-12-26(19-27)33(41)43-4/h7-9,12-19,25H,5-6,10-11,20-22H2,1-4H3,(H2,35,36,42)
• InChIKey: HEVRTIBAUFTYNU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate?

The IUPAC name of methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate (CID 70260033) is methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(CC2CCCC2)c2ccccc2OCC(=O)N(C)c2cc(C)cc(C)c2)c1.

What is the InChIKey of methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate?

The InChIKey is HEVRTIBAUFTYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-23-16-24(2)18-28(17-23)37(3)32(40)22-44-30-15-8-7-14-29(30)38(21-25-10-5-6-11-25)31(39)20-35-34(42)36-27-13-9-12-26(19-27)33(41)43-4/h7-9,12-19,25H,5-6,10-11,20-22H2,1-4H3,(H2,35,36,42).

What are the key properties of methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate?

methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 600.72 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[N-(cyclopentylmethyl)-2-[2-oxo-2-(N,3,5-trimethylanilino)ethoxy]anilino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70260033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).