methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

C33H54N7O9P — CID 123872009

About methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate

methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (PubChem CID 123872009) has the molecular formula C33H54N7O9P and a molecular weight of 723.81 g/mol. Its IUPAC name is methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 123872009
• Molecular Formula: C33H54N7O9P
• Molecular Weight: 723.81 g/mol
• Exact Mass: 723.37
• IUPAC Name: methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OC)OCC1OC2(C)C(n3cnc4c3C(C)CC/C(N)=N\C4=N/C3CC3)C2(O)C1O
• InChI: InChI=1S/C33H54N7O9P/c1-17(2)13-21(29(42)46-7)38-50(45,39-22(14-18(3)4)30(43)47-8)48-15-23-27(41)33(44)31(32(33,6)49-23)40-16-35-25-26(40)19(5)9-12-24(34)37-28(25)36-20-10-11-20/h16-23,27,31,41,44H,9-15H2,1-8H3,(H2,34,36,37)(H2,38,39,45)
• InChIKey: RRSYFKLTOCANAB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 221.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.81
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate (CID 123872009) is methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NP(=O)(NC(CC(C)C)C(=O)OC)OCC1OC2(C)C(n3cnc4c3C(C)CC/C(N)=N\C4=N/C3CC3)C2(O)C1O.

What is the InChIKey of methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is RRSYFKLTOCANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N7O9P/c1-17(2)13-21(29(42)46-7)38-50(45,39-22(14-18(3)4)30(43)47-8)48-15-23-27(41)33(44)31(32(33,6)49-23)40-16-35-25-26(40)19(5)9-12-24(34)37-28(25)36-20-10-11-20/h16-23,27,31,41,44H,9-15H2,1-8H3,(H2,34,36,37)(H2,38,39,45).

What are the key properties of methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate?

methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 723.81 g/mol, XLogP of 2.33, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[6-(6-amino-4-cyclopropylimino-9-methyl-8,9-dihydro-7H-imidazo[4,5-c]azocin-1-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 123872009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).