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

C26H41N6O6P — CID 170240429

IUPAC2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate
SMILESCC(C)COC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ccnc32)NC2(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C26H41N6O6P/c1-17(2)13-36-23(33)25(7-8-25)30-39(35,31-26(9-10-26)24(34)37-14-18(3)4)16-38-19(5)12-32-15-29-21-20(27)6-11-28-22(21)32/h6,11,15,17-19H,7-10,12-14,16H2,1-5H3,(H2,27,28)(H2,30,31,35)/t19-/m1/s1
InChIKeyYAXHTDHWWUQFBL-LJQANCHMSA-N
MW564.62 g/mol
LogP3.21
Rot. Bonds15

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

2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate (PubChem CID 170240429) has the molecular formula C26H41N6O6P and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate
PubChem CID170240429
Molecular FormulaC26H41N6O6P
Molecular Weight564.62 g/mol
Exact Mass564.28
IUPAC Name2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate
SMILESCC(C)COC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ccnc32)NC2(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C26H41N6O6P/c1-17(2)13-36-23(33)25(7-8-25)30-39(35,31-26(9-10-26)24(34)37-14-18(3)4)16-38-19(5)12-32-15-29-21-20(27)6-11-28-22(21)32/h6,11,15,17-19H,7-10,12-14,16H2,1-5H3,(H2,27,28)(H2,30,31,35)/t19-/m1/s1
InChIKeyYAXHTDHWWUQFBL-LJQANCHMSA-N
XLogP3.21
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate?
The IUPAC name of 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate (CID 170240429) is 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate is CC(C)COC(=O)C1(NP(=O)(CO[C@H](C)Cn2cnc3c(N)ccnc32)NC2(C(=O)OCC(C)C)CC2)CC1.
What is the InChIKey of 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate?
The InChIKey is YAXHTDHWWUQFBL-LJQANCHMSA-N. The full InChI is InChI=1S/C26H41N6O6P/c1-17(2)13-36-23(33)25(7-8-25)30-39(35,31-26(9-10-26)24(34)37-14-18(3)4)16-38-19(5)12-32-15-29-21-20(27)6-11-28-22(21)32/h6,11,15,17-19H,7-10,12-14,16H2,1-5H3,(H2,27,28)(H2,30,31,35)/t19-/m1/s1.
What are the key properties of 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate?
2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[[[(2R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)propan-2-yl]oxymethyl-[[1-(2-methylpropoxycarbonyl)cyclopropyl]amino]phosphoryl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 170240429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).