methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate

C33H40N4O8S — CID 59066577

About methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate

methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate (PubChem CID 59066577) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate
• PubChem CID: 59066577
• Molecular Formula: C33H40N4O8S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.26
• IUPAC Name: methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate
• SMILES: COC(=O)CCCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)ccc1OC1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C33H40N4O8S/c1-23-7-4-5-8-28(23)36-33(40)35-25-12-10-24(11-13-25)21-31(38)34-26-14-15-29(30(22-26)44-20-6-9-32(39)43-2)45-27-16-18-37(19-17-27)46(3,41)42/h4-5,7-8,10-15,22,27H,6,9,16-21H2,1-3H3,(H,34,38)(H2,35,36,40)
• InChIKey: IRCTVJVHFJILQU-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate?

The IUPAC name of methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate (CID 59066577) is methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate.

What is the SMILES notation for methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate?

The canonical SMILES for methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate is COC(=O)CCCOc1cc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)ccc1OC1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate?

The InChIKey is IRCTVJVHFJILQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-23-7-4-5-8-28(23)36-33(40)35-25-12-10-24(11-13-25)21-31(38)34-26-14-15-29(30(22-26)44-20-6-9-32(39)43-2)45-27-16-18-37(19-17-27)46(3,41)42/h4-5,7-8,10-15,22,27H,6,9,16-21H2,1-3H3,(H,34,38)(H2,35,36,40).

What are the key properties of methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate?

methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate has a molecular weight of 652.77 g/mol, XLogP of 4.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate is sourced from PubChem (CID 59066577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).