3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

C55H64N10O6 — CID 123963616

About 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide

3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (PubChem CID 123963616) has the molecular formula C55H64N10O6 and a molecular weight of 961.18 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• PubChem CID: 123963616
• Molecular Formula: C55H64N10O6
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.50
• IUPAC Name: 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
• SMILES: CCCN(C(=O)C(NC(=O)CCN(C)C)c1ccccc1)C(C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)CCN(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1
• InChI: InChI=1S/C55H64N10O6/c1-7-22-64(54(68)50(35-15-10-8-11-16-35)60-46(66)20-24-62(3)4)34(2)52-56-30-41(58-52)37-26-39-32-71-45-29-38(27-40-33-70-44(28-37)48(39)49(40)45)42-31-57-53(59-42)43-19-14-23-65(43)55(69)51(36-17-12-9-13-18-36)61-47(67)21-25-63(5)6/h8-13,15-18,26-31,34,43,50-51H,7,14,19-25,32-33H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)
• InChIKey: JSOBCIPJCHHLSH-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The IUPAC name of 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide (CID 123963616) is 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide.

What is the SMILES notation for 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The canonical SMILES for 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is CCCN(C(=O)C(NC(=O)CCN(C)C)c1ccccc1)C(C)c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)CCN(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1.

What is the InChIKey of 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

The InChIKey is JSOBCIPJCHHLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N10O6/c1-7-22-64(54(68)50(35-15-10-8-11-16-35)60-46(66)20-24-62(3)4)34(2)52-56-30-41(58-52)37-26-39-32-71-45-29-38(27-40-33-70-44(28-37)48(39)49(40)45)42-31-57-53(59-42)43-19-14-23-65(43)55(69)51(36-17-12-9-13-18-36)61-47(67)21-25-63(5)6/h8-13,15-18,26-31,34,43,50-51H,7,14,19-25,32-33H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67).

What are the key properties of 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide?

3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide has a molecular weight of 961.18 g/mol, XLogP of 7.50, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-N-[2-[2-[5-[13-[2-[1-[[2-[3-(dimethylamino)propanoylamino]-2-phenylacetyl]-propylamino]ethyl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide is sourced from PubChem (CID 123963616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).