hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

C30H49N6O6P — CID 165108856

About hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate

hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (PubChem CID 165108856) has the molecular formula C30H49N6O6P and a molecular weight of 620.73 g/mol. Its IUPAC name is hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• PubChem CID: 165108856
• Molecular Formula: C30H49N6O6P
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.35
• IUPAC Name: hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
• SMILES: CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OCC12CC(C1)C2
• InChI: InChI=1S/C30H49N6O6P/c1-7-8-9-10-13-40-26(37)28(3,4)34-43(39,35-29(5,6)27(38)41-18-30-14-22(15-30)16-30)20-42-21(2)17-36-19-33-24-23(31)11-12-32-25(24)36/h11-12,19,21-22H,7-10,13-18,20H2,1-6H3,(H2,31,32)(H2,34,35,39)/t21-,22?,30?,43?/m1/s1
• InChIKey: JCLJUTMSWPKTQC-CQTYIMGESA-N
• XLogP: 4.77
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The IUPAC name of hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate (CID 165108856) is hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate.

What is the SMILES notation for hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The canonical SMILES for hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)Cn1cnc2c(N)ccnc21)NC(C)(C)C(=O)OCC12CC(C1)C2.

What is the InChIKey of hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

The InChIKey is JCLJUTMSWPKTQC-CQTYIMGESA-N. The full InChI is InChI=1S/C30H49N6O6P/c1-7-8-9-10-13-40-26(37)28(3,4)34-43(39,35-29(5,6)27(38)41-18-30-14-22(15-30)16-30)20-42-21(2)17-36-19-33-24-23(31)11-12-32-25(24)36/h11-12,19,21-22H,7-10,13-18,20H2,1-6H3,(H2,31,32)(H2,34,35,39)/t21-,22?,30?,43?/m1/s1.

What are the key properties of hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate?

hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate has a molecular weight of 620.73 g/mol, XLogP of 4.77, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 2-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(1-bicyclo[1.1.1]pentanylmethoxy)-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 165108856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).