methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate

C34H39ClN4O6 — CID 70256612

About methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate

methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70256612) has the molecular formula C34H39ClN4O6 and a molecular weight of 635.16 g/mol. Its IUPAC name is methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
• PubChem CID: 70256612
• Molecular Formula: C34H39ClN4O6
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.26
• IUPAC Name: methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)NCC(=O)N(CCC2CCCCC2)c2ccccc2OCC(=O)N(C)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C34H39ClN4O6/c1-38(28-15-9-13-26(35)21-28)32(41)23-45-30-17-7-6-16-29(30)39(19-18-24-10-4-3-5-11-24)31(40)22-36-34(43)37-27-14-8-12-25(20-27)33(42)44-2/h6-9,12-17,20-21,24H,3-5,10-11,18-19,22-23H2,1-2H3,(H2,36,37,43)
• InChIKey: OHZXJVTVUXJULY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate?

The IUPAC name of methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate (CID 70256612) is methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(CCC2CCCCC2)c2ccccc2OCC(=O)N(C)c2cccc(Cl)c2)c1.

What is the InChIKey of methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate?

The InChIKey is OHZXJVTVUXJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O6/c1-38(28-15-9-13-26(35)21-28)32(41)23-45-30-17-7-6-16-29(30)39(19-18-24-10-4-3-5-11-24)31(40)22-36-34(43)37-27-14-8-12-25(20-27)33(42)44-2/h6-9,12-17,20-21,24H,3-5,10-11,18-19,22-23H2,1-2H3,(H2,36,37,43).

What are the key properties of methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate?

methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 635.16 g/mol, XLogP of 6.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[2-[2-(3-chloro-N-methylanilino)-2-oxoethoxy]-N-(2-cyclohexylethyl)anilino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70256612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).