N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide

C46H51N7O8 — CID 166016629

About N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide

N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide (PubChem CID 166016629) has the molecular formula C46H51N7O8 and a molecular weight of 829.95 g/mol. Its IUPAC name is N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide
• PubChem CID: 166016629
• Molecular Formula: C46H51N7O8
• Molecular Weight: 829.95 g/mol
• Exact Mass: 829.38
• IUPAC Name: N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide
• SMILES: COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(OCCCNC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1C
• InChI: InChI=1S/C46H51N7O8/c1-27-37(60-2)24-30(43(56)50-33-16-15-28-13-14-29(23-32(28)33)35-26-52-21-7-11-39(52)49-35)25-38(27)61-22-8-20-48-40(54)12-4-3-5-19-47-34-10-6-9-31-42(34)46(59)53(45(31)58)36-17-18-41(55)51-44(36)57/h6,9-10,13-14,23-26,33,36,47H,3-5,7-8,11-12,15-22H2,1-2H3,(H,48,54)(H,50,56)(H,51,55,57)/t33-,36?/m1/s1
• InChIKey: LSYNWVJUMAMQMZ-GHJZRCEGSA-N
• XLogP: 5.19
• TPSA: 190.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide?

The IUPAC name of N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide (CID 166016629) is N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide.

What is the SMILES notation for N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide?

The canonical SMILES for N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide is COc1cc(C(=O)N[C@@H]2CCc3ccc(-c4cn5c(n4)CCC5)cc32)cc(OCCCNC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1C.

What is the InChIKey of N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide?

The InChIKey is LSYNWVJUMAMQMZ-GHJZRCEGSA-N. The full InChI is InChI=1S/C46H51N7O8/c1-27-37(60-2)24-30(43(56)50-33-16-15-28-13-14-29(23-32(28)33)35-26-52-21-7-11-39(52)49-35)25-38(27)61-22-8-20-48-40(54)12-4-3-5-19-47-34-10-6-9-31-42(34)46(59)53(45(31)58)36-17-18-41(55)51-44(36)57/h6,9-10,13-14,23-26,33,36,47H,3-5,7-8,11-12,15-22H2,1-2H3,(H,48,54)(H,50,56)(H,51,55,57)/t33-,36?/m1/s1.

What are the key properties of N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide?

N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide has a molecular weight of 829.95 g/mol, XLogP of 5.19, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]-3-[3-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]propoxy]-5-methoxy-4-methylbenzamide is sourced from PubChem (CID 166016629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).