N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide

C54H66N6O13 — CID 122491406

About N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide

N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide (PubChem CID 122491406) has the molecular formula C54H66N6O13 and a molecular weight of 1007.15 g/mol. Its IUPAC name is N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide.

Molecular Properties

• Compound Name: N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide
• PubChem CID: 122491406
• Molecular Formula: C54H66N6O13
• Molecular Weight: 1007.15 g/mol
• Exact Mass: 1006.47
• IUPAC Name: N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
• InChI: InChI=1S/C54H66N6O13/c1-6-54(2,3)49(66)53(70)59-28-10-7-16-38(59)40(61)31-35(20-18-33-19-22-41(71-4)43(29-33)72-5)34-13-11-14-36(30-34)57-45(63)25-24-44(62)55-26-8-9-27-56-47(65)32-73-42-17-12-15-37-48(42)52(69)60(51(37)68)39-21-23-46(64)58-50(39)67/h11-15,17,19,22,29-30,35,38-39H,6-10,16,18,20-21,23-28,31-32H2,1-5H3,(H,55,62)(H,56,65)(H,57,63)(H,58,64,67)/t35-,38-,39?/m0/s1
• InChIKey: VFRJFIJUABRYRZ-WDUXFXGWSA-N
• XLogP: 4.98
• TPSA: 252.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.15
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide?

The IUPAC name of N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide (CID 122491406) is N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide.

What is the SMILES notation for N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide?

The canonical SMILES for N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.

What is the InChIKey of N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide?

The InChIKey is VFRJFIJUABRYRZ-WDUXFXGWSA-N. The full InChI is InChI=1S/C54H66N6O13/c1-6-54(2,3)49(66)53(70)59-28-10-7-16-38(59)40(61)31-35(20-18-33-19-22-41(71-4)43(29-33)72-5)34-13-11-14-36(30-34)57-45(63)25-24-44(62)55-26-8-9-27-56-47(65)32-73-42-17-12-15-37-48(42)52(69)60(51(37)68)39-21-23-46(64)58-50(39)67/h11-15,17,19,22,29-30,35,38-39H,6-10,16,18,20-21,23-28,31-32H2,1-5H3,(H,55,62)(H,56,65)(H,57,63)(H,58,64,67)/t35-,38-,39?/m0/s1.

What are the key properties of N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide?

N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide has a molecular weight of 1007.15 g/mol, XLogP of 4.98, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]butanediamide is sourced from PubChem (CID 122491406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).