N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C50H61N9O11 — CID 167617295

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 167617295) has the molecular formula C50H61N9O11 and a molecular weight of 964.09 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 167617295
• Molecular Formula: C50H61N9O11
• Molecular Weight: 964.09 g/mol
• Exact Mass: 963.45
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C50H61N9O11/c1-50(2)43-36(30-58(50)49(66)52-38(31-57(3)4)32-10-6-5-7-11-32)44(56-55-43)54-45(62)34-17-15-33(16-18-34)40(60)14-9-22-67-24-26-69-28-29-70-27-25-68-23-21-51-37-13-8-12-35-42(37)48(65)59(47(35)64)39-19-20-41(61)53-46(39)63/h5-8,10-13,15-18,38-39,51H,9,14,19-31H2,1-4H3,(H,52,66)(H,53,61,63)(H2,54,55,56,62)/t38-,39?/m1/s1
• InChIKey: CPWIGBWKOQBOQF-SWGHGFEUSA-N
• XLogP: 4.27
• TPSA: 242.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.09
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 167617295) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)CCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is CPWIGBWKOQBOQF-SWGHGFEUSA-N. The full InChI is InChI=1S/C50H61N9O11/c1-50(2)43-36(30-58(50)49(66)52-38(31-57(3)4)32-10-6-5-7-11-32)44(56-55-43)54-45(62)34-17-15-33(16-18-34)40(60)14-9-22-67-24-26-69-28-29-70-27-25-68-23-21-51-37-13-8-12-35-42(37)48(65)59(47(35)64)39-19-20-41(61)53-46(39)63/h5-8,10-13,15-18,38-39,51H,9,14,19-31H2,1-4H3,(H,52,66)(H,53,61,63)(H2,54,55,56,62)/t38-,39?/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 964.09 g/mol, XLogP of 4.27, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]benzoyl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 167617295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).