methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate

C58H78N10O8 — CID 123464066

About methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate

methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate (PubChem CID 123464066) has the molecular formula C58H78N10O8 and a molecular weight of 1043.32 g/mol. Its IUPAC name is methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate
• PubChem CID: 123464066
• Molecular Formula: C58H78N10O8
• Molecular Weight: 1043.32 g/mol
• Exact Mass: 1042.60
• IUPAC Name: methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate
• SMILES: C#CC(CC)N(C(=O)C(NC(=O)OC)C1(NC)CC(C)OC(C)C1)C(C)c1ncc(-c2ccc(-c3ccc(-c4cnc(C(C)N(C(=O)C(NC(=O)OC)C5(NC)CC(C)OC(C)C5)C(C#C)CC)[nH]4)c4c3CC4)cc2)[nH]1
• InChI: InChI=1S/C58H78N10O8/c1-15-41(16-2)67(53(69)49(65-55(71)73-13)57(59-11)27-33(5)75-34(6)28-57)37(9)51-61-31-47(63-51)40-21-19-39(20-22-40)43-23-26-46(45-25-24-44(43)45)48-32-62-52(64-48)38(10)68(42(17-3)18-4)54(70)50(66-56(72)74-14)58(60-12)29-35(7)76-36(8)30-58/h1,3,19-23,26,31-38,41-42,49-50,59-60H,16,18,24-25,27-30H2,2,4-14H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)
• InChIKey: HAAXQCHDOATMKG-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 217.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1043.32
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate (CID 123464066) is methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate.

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

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

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

The InChIKey is HAAXQCHDOATMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78N10O8/c1-15-41(16-2)67(53(69)49(65-55(71)73-13)57(59-11)27-33(5)75-34(6)28-57)37(9)51-61-31-47(63-51)40-21-19-39(20-22-40)43-23-26-46(45-25-24-44(43)45)48-32-62-52(64-48)38(10)68(42(17-3)18-4)54(70)50(66-56(72)74-14)58(60-12)29-35(7)76-36(8)30-58/h1,3,19-23,26,31-38,41-42,49-50,59-60H,16,18,24-25,27-30H2,2,4-14H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72).

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

methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate has a molecular weight of 1043.32 g/mol, XLogP of 7.38, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-[1-[5-[4-[5-[2-[1-[[2-[2,6-dimethyl-4-(methylamino)oxan-4-yl]-2-(methoxycarbonylamino)acetyl]-pent-1-yn-3-ylamino]ethyl]-1H-imidazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]-1H-imidazol-2-yl]ethyl-pent-1-yn-3-ylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123464066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).