methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate

C60H60N8O16S4 — CID 171060780

About methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate

methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate (PubChem CID 171060780) has the molecular formula C60H60N8O16S4 and a molecular weight of 1277.45 g/mol. Its IUPAC name is methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
• PubChem CID: 171060780
• Molecular Formula: C60H60N8O16S4
• Molecular Weight: 1277.45 g/mol
• Exact Mass: 1276.30
• IUPAC Name: methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
• SMILES: COC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(NS(=O)(=O)c5ccc(OC)cc5)c5ccccc45)cc3)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C60H60N8O16S4/c1-82-42-17-25-46(26-18-42)87(78,79)66-53-30-29-52(48-9-4-5-10-49(48)53)65-85(74,75)44-21-13-40(14-22-44)63-58(71)35-33-56(69)61-37-8-38-62-57(70)34-36-59(72)64-41-15-23-45(24-16-41)86(76,77)67-54-31-32-55(51-12-7-6-11-50(51)54)68(39-60(73)84-3)88(80,81)47-27-19-43(83-2)20-28-47/h4-7,9-32,65-67H,8,33-39H2,1-3H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72)
• InChIKey: KHNOHEUYKYZWNQ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 337.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1277.45
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate?

The IUPAC name of methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate (CID 171060780) is methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate.

What is the SMILES notation for methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate?

The canonical SMILES for methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate is COC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)NCCCNC(=O)CCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(NS(=O)(=O)c5ccc(OC)cc5)c5ccccc45)cc3)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate?

The InChIKey is KHNOHEUYKYZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N8O16S4/c1-82-42-17-25-46(26-18-42)87(78,79)66-53-30-29-52(48-9-4-5-10-49(48)53)65-85(74,75)44-21-13-40(14-22-44)63-58(71)35-33-56(69)61-37-8-38-62-57(70)34-36-59(72)64-41-15-23-45(24-16-41)86(76,77)67-54-31-32-55(51-12-7-6-11-50(51)54)68(39-60(73)84-3)88(80,81)47-27-19-43(83-2)20-28-47/h4-7,9-32,65-67H,8,33-39H2,1-3H3,(H,61,69)(H,62,70)(H,63,71)(H,64,72).

What are the key properties of methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate?

methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate has a molecular weight of 1277.45 g/mol, XLogP of 7.54, 28 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 171060780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).