[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate

C34H38N6O8 — CID 59207837

IUPAC[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate
SMILESCO[C@H]1C(C)[C@@H](COC(C)=O)O[C@H]1n1cc(CCCNC(=O)Cc2cn(C(=O)N(c3ccccc3)c3ccccc3)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38N6O8/c1-22-28(20-47-23(2)41)48-32(30(22)46-3)39-18-24(31(43)37-33(39)44)11-10-16-35-29(42)17-25-19-38(21-36-25)34(45)40(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,18-19,21-22,28,30,32H,10-11,16-17,20H2,1-3H3,(H,35,42)(H,37,43,44)/t22?,28-,30+,32-/m1/s1
InChIKeyZEOWMVDUIXYZGX-GNNRENESSA-N
MW658.71 g/mol
LogP2.94
Rot. Bonds12

About [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate

[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate (PubChem CID 59207837) has the molecular formula C34H38N6O8 and a molecular weight of 658.71 g/mol. Its IUPAC name is [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate
PubChem CID59207837
Molecular FormulaC34H38N6O8
Molecular Weight658.71 g/mol
Exact Mass658.28
IUPAC Name[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate
SMILESCO[C@H]1C(C)[C@@H](COC(C)=O)O[C@H]1n1cc(CCCNC(=O)Cc2cn(C(=O)N(c3ccccc3)c3ccccc3)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C34H38N6O8/c1-22-28(20-47-23(2)41)48-32(30(22)46-3)39-18-24(31(43)37-33(39)44)11-10-16-35-29(42)17-25-19-38(21-36-25)34(45)40(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,18-19,21-22,28,30,32H,10-11,16-17,20H2,1-3H3,(H,35,42)(H,37,43,44)/t22?,28-,30+,32-/m1/s1
InChIKeyZEOWMVDUIXYZGX-GNNRENESSA-N
XLogP2.94
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,4S,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-[5-[3-[[2-(1H-imidazol-5-yl)acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxyoxolan-3-yl] acetate
CID 59207819
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616
[(2R,3S,4R,5R)-4-acetyloxy-3-benzylsulfonyloxy-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 141235804
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-dimethoxyphosphoryl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102441747
[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10629573
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 177270387
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(2R,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxo-5-propylpyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408766
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
3-amino-4-[3-[1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propylamino]-4-oxobutanoic acid
CID 59043130

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate (CID 59207837) is [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate is CO[C@H]1C(C)[C@@H](COC(C)=O)O[C@H]1n1cc(CCCNC(=O)Cc2cn(C(=O)N(c3ccccc3)c3ccccc3)cn2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate?
The InChIKey is ZEOWMVDUIXYZGX-GNNRENESSA-N. The full InChI is InChI=1S/C34H38N6O8/c1-22-28(20-47-23(2)41)48-32(30(22)46-3)39-18-24(31(43)37-33(39)44)11-10-16-35-29(42)17-25-19-38(21-36-25)34(45)40(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,18-19,21-22,28,30,32H,10-11,16-17,20H2,1-3H3,(H,35,42)(H,37,43,44)/t22?,28-,30+,32-/m1/s1.
What are the key properties of [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate?
[(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate has a molecular weight of 658.71 g/mol, XLogP of 2.94, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-[5-[3-[[2-[1-(diphenylcarbamoyl)imidazol-4-yl]acetyl]amino]propyl]-2,4-dioxopyrimidin-1-yl]-4-methoxy-3-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 59207837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).