pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate

C28H45N6O6P — CID 170240427

About pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate

pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 170240427) has the molecular formula C28H45N6O6P and a molecular weight of 592.68 g/mol. Its IUPAC name is pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate
• PubChem CID: 170240427
• Molecular Formula: C28H45N6O6P
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.31
• IUPAC Name: pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate
• SMILES: CCCCCOC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ccnc32)NC2(C(=O)OCCCCC)CC2)CC1
• InChI: InChI=1S/C28H45N6O6P/c1-4-6-8-16-38-25(35)27(11-12-27)32-41(37,33-28(13-14-28)26(36)39-17-9-7-5-2)20-40-21(3)18-34-19-31-23-22(29)10-15-30-24(23)34/h10,15,19,21H,4-9,11-14,16-18,20H2,1-3H3,(H2,29,30)(H2,32,33,37)/t21-/m1/s1
• InChIKey: FUOHCPMVGVIOJW-OAQYLSRUSA-N
• XLogP: 4.28
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	4.28
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 pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate?

The IUPAC name of pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate (CID 170240427) is pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate is CCCCCOC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ccnc32)NC2(C(=O)OCCCCC)CC2)CC1.

What is the InChIKey of pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate?

The InChIKey is FUOHCPMVGVIOJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H45N6O6P/c1-4-6-8-16-38-25(35)27(11-12-27)32-41(37,33-28(13-14-28)26(36)39-17-9-7-5-2)20-40-21(3)18-34-19-31-23-22(29)10-15-30-24(23)34/h10,15,19,21H,4-9,11-14,16-18,20H2,1-3H3,(H2,29,30)(H2,32,33,37)/t21-/m1/s1.

What are the key properties of pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate?

pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 592.68 g/mol, XLogP of 4.28, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[(1-pentoxycarbonylcyclopropyl)amino]phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 170240427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).