[4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium

C57H72N9O8+ — CID 123711323

About [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium

[4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium (PubChem CID 123711323) has the molecular formula C57H72N9O8+ and a molecular weight of 1011.26 g/mol. Its IUPAC name is [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium
• PubChem CID: 123711323
• Molecular Formula: C57H72N9O8+
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1010.55
• IUPAC Name: [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium
• SMILES: C#CC(CC)N(C(=O)C(NC(=O)OC)C1CC(C)OC(C)C1)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(C)N(C(=O)C(NC(=O)OC)C5([N+]#C)CC(C)OC(C)C5)C(C#C)CC)[nH]4)c4c3CC4)cc2)[nH]1
• InChI: InChI=1S/C57H71N9O8/c1-14-41(15-2)65(53(67)49(63-55(69)71-12)40-26-32(5)73-33(6)27-40)36(9)51-59-30-47(61-51)39-20-18-38(19-21-39)43-22-25-46(45-24-23-44(43)45)48-31-60-52(62-48)37(10)66(42(16-3)17-4)54(68)50(64-56(70)72-13)57(58-11)28-34(7)74-35(8)29-57/h1,3,11,18-22,25,30-37,40-42,49-50H,15,17,23-24,26-29H2,2,4-10,12-13H3,(H3-,59,60,61,62,63,64,69,70)/p+1
• InChIKey: OJYYDHAKKCHSDG-UHFFFAOYSA-O
• XLogP: 8.78
• TPSA: 197.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.26
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium?

The IUPAC name of [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium (CID 123711323) is [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium.

What is the SMILES notation for [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium?

The canonical SMILES for [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium is C#CC(CC)N(C(=O)C(NC(=O)OC)C1CC(C)OC(C)C1)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(C)N(C(=O)C(NC(=O)OC)C5([N+]#C)CC(C)OC(C)C5)C(C#C)CC)[nH]4)c4c3CC4)cc2)[nH]1.

What is the InChIKey of [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium?

The InChIKey is OJYYDHAKKCHSDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H71N9O8/c1-14-41(15-2)65(53(67)49(63-55(69)71-12)40-26-32(5)73-33(6)27-40)36(9)51-59-30-47(61-51)39-20-18-38(19-21-39)43-22-25-46(45-24-23-44(43)45)48-31-60-52(62-48)37(10)66(42(16-3)17-4)54(68)50(64-56(70)72-13)57(58-11)28-34(7)74-35(8)29-57/h1,3,11,18-22,25,30-37,40-42,49-50H,15,17,23-24,26-29H2,2,4-10,12-13H3,(H3-,59,60,61,62,63,64,69,70)/p+1.

What are the key properties of [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium?

[4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium has a molecular weight of 1011.26 g/mol, XLogP of 8.78, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[5-[5-[4-[2-[1-[[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]phenyl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-1-(methoxycarbonylamino)-2-oxoethyl]-2,6-dimethyloxan-4-yl]-methylidyneazanium is sourced from PubChem (CID 123711323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).