2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide

C51H69N5O11S — CID 138467198

About 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide

2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide (PubChem CID 138467198) has the molecular formula C51H69N5O11S and a molecular weight of 960.20 g/mol. Its IUPAC name is 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide
• PubChem CID: 138467198
• Molecular Formula: C51H69N5O11S
• Molecular Weight: 960.20 g/mol
• Exact Mass: 959.47
• IUPAC Name: 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCNc2ccc(S(=O)(=O)N(C)C3CCC(=O)NC3=O)cc2)c1
• InChI: InChI=1S/C51H69N5O11S/c1-7-51(2,3)48(60)50(62)56-30-13-10-17-41(56)43(57)33-37(20-18-35-19-26-44(65-5)45(31-35)66-6)36-15-14-16-39(32-36)67-34-47(59)53-29-12-9-8-11-28-52-38-21-23-40(24-22-38)68(63,64)55(4)42-25-27-46(58)54-49(42)61/h14-16,19,21-24,26,31-32,37,41-42,52H,7-13,17-18,20,25,27-30,33-34H2,1-6H3,(H,53,59)(H,54,58,61)/t37-,41?,42?/m0/s1
• InChIKey: XWSUCEWGZMRSFI-MPKFJOOFSA-N
• XLogP: 6.36
• TPSA: 206.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.20
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide?

The IUPAC name of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide (CID 138467198) is 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide.

What is the SMILES notation for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide?

The canonical SMILES for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCCCCNc2ccc(S(=O)(=O)N(C)C3CCC(=O)NC3=O)cc2)c1.

What is the InChIKey of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide?

The InChIKey is XWSUCEWGZMRSFI-MPKFJOOFSA-N. The full InChI is InChI=1S/C51H69N5O11S/c1-7-51(2,3)48(60)50(62)56-30-13-10-17-41(56)43(57)33-37(20-18-35-19-26-44(65-5)45(31-35)66-6)36-15-14-16-39(32-36)67-34-47(59)53-29-12-9-8-11-28-52-38-21-23-40(24-22-38)68(63,64)55(4)42-25-27-46(58)54-49(42)61/h14-16,19,21-24,26,31-32,37,41-42,52H,7-13,17-18,20,25,27-30,33-34H2,1-6H3,(H,53,59)(H,54,58,61)/t37-,41?,42?/m0/s1.

What are the key properties of 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide?

2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide has a molecular weight of 960.20 g/mol, XLogP of 6.36, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenoxy]-N-[6-[4-[(2,6-dioxopiperidin-3-yl)-methylsulfamoyl]anilino]hexyl]acetamide is sourced from PubChem (CID 138467198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).