4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide

C58H81N6O10PS2 — CID 157229545

IUPAC4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide
SMILES[2H]CC1OC(n2cnc3c2N=C(NC(=O)COc2ccc(C(C)C)cc2)CC3=O)C(OC)C1OP(OCCc1ccccc1SSC(C)(C)CCC(=O)NCc1ccc(C2OCC(CC)(CC)CO2)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C58H81N6O10PS2/c1-13-58(14-2)34-70-56(71-35-58)44-21-19-41(20-22-44)32-59-49(66)27-29-57(10,11)77-76-47-18-16-15-17-43(47)28-30-72-75(64(38(5)6)39(7)8)74-52-40(9)73-55(53(52)68-12)63-36-60-51-46(65)31-48(62-54(51)63)61-50(67)33-69-45-25-23-42(24-26-45)37(3)4/h15-26,36-40,52-53,55-56H,13-14,27-35H2,1-12H3,(H,59,66)(H,61,62,67)/i9D
InChIKeyUOCGLDPYXPKIFM-QOWOAITPSA-N
MW1118.43 g/mol
LogP12.21
Rot. Bonds27

About 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide

4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide (PubChem CID 157229545) has the molecular formula C58H81N6O10PS2 and a molecular weight of 1118.43 g/mol. Its IUPAC name is 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide.

Molecular Properties

Compound Name4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide
PubChem CID157229545
Molecular FormulaC58H81N6O10PS2
Molecular Weight1118.43 g/mol
Exact Mass1117.53
IUPAC Name4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide
SMILES[2H]CC1OC(n2cnc3c2N=C(NC(=O)COc2ccc(C(C)C)cc2)CC3=O)C(OC)C1OP(OCCc1ccccc1SSC(C)(C)CCC(=O)NCc1ccc(C2OCC(CC)(CC)CO2)cc1)N(C(C)C)C(C)C
InChIInChI=1S/C58H81N6O10PS2/c1-13-58(14-2)34-70-56(71-35-58)44-21-19-41(20-22-44)32-59-49(66)27-29-57(10,11)77-76-47-18-16-15-17-43(47)28-30-72-75(64(38(5)6)39(7)8)74-52-40(9)73-55(53(52)68-12)63-36-60-51-46(65)31-48(62-54(51)63)61-50(67)33-69-45-25-23-42(24-26-45)37(3)4/h15-26,36-40,52-53,55-56H,13-14,27-35H2,1-12H3,(H,59,66)(H,61,62,67)/i9D
InChIKeyUOCGLDPYXPKIFM-QOWOAITPSA-N
XLogP12.21
TPSA173.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.43
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide with MolForge

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Related Compounds

N-[9-[(2R,3S,5R)-4-[4-(tert-butyldisulfanyl)butoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide;tritiooxymethane
CID 158375577
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[2-[[2-methyl-5-oxo-5-(prop-2-ynylamino)pentan-2-yl]disulfanyl]phenyl]ethoxy]phosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 140937670
bis[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;1-[5-(deuteriomethyl)-4-[2-[2-[(7,7-diethyl-2-methyl-5-oxononan-2-yl)disulfanyl]phenyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]pyrimidine-2,4-dione;1-[5-(deuteriomethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;7,7-diethyl-2-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-2-methylnonan-5-one;methane;bis(tritiooxymethane)
CID 159928783
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
N-[9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 172642916
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513811
N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1122194
N-[but-3-ynoxy-[2-(deuteriomethyl)-4-methoxy-5-(6-methylpurin-9-yl)oxolan-3-yl]oxyphosphanyl]-N-propan-2-ylpropan-2-amine;tritiooxymethane
CID 161394668
2-(4-propan-2-ylphenoxy)-N-[(2-thiophen-3-yl-3-pyridinyl)methyl]acetamide
CID 121177656
2-[(2-methylpropan-2-yl)oxy]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 112605367
N-[9-[(2R,3R,4R,5R)-5-[(E)-2-[bis(2-methoxypropan-2-yloxy)phosphoryl]-1,2-dideuterioethenyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 176840757
N-[1-[(2R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide;tritiooxymethane
CID 160612711

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide?
The IUPAC name of 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide (CID 157229545) is 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide.
What is the SMILES notation for 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide?
The canonical SMILES for 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide is [2H]CC1OC(n2cnc3c2N=C(NC(=O)COc2ccc(C(C)C)cc2)CC3=O)C(OC)C1OP(OCCc1ccccc1SSC(C)(C)CCC(=O)NCc1ccc(C2OCC(CC)(CC)CO2)cc1)N(C(C)C)C(C)C.
What is the InChIKey of 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide?
The InChIKey is UOCGLDPYXPKIFM-QOWOAITPSA-N. The full InChI is InChI=1S/C58H81N6O10PS2/c1-13-58(14-2)34-70-56(71-35-58)44-21-19-41(20-22-44)32-59-49(66)27-29-57(10,11)77-76-47-18-16-15-17-43(47)28-30-72-75(64(38(5)6)39(7)8)74-52-40(9)73-55(53(52)68-12)63-36-60-51-46(65)31-48(62-54(51)63)61-50(67)33-69-45-25-23-42(24-26-45)37(3)4/h15-26,36-40,52-53,55-56H,13-14,27-35H2,1-12H3,(H,59,66)(H,61,62,67)/i9D.
What are the key properties of 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide?
4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide has a molecular weight of 1118.43 g/mol, XLogP of 12.21, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[2-(deuteriomethyl)-4-methoxy-5-[7-oxo-5-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-6H-imidazo[4,5-b]pyridin-3-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]phenyl]disulfanyl]-N-[[4-(5,5-diethyl-1,3-dioxan-2-yl)phenyl]methyl]-4-methylpentanamide is sourced from PubChem (CID 157229545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).