4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate

C42H58F4N6O18 — CID 155336494

IUPAC4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate
SMILES[H]/N=C(/C=C\N(C=O)[C@@H]1O[C@H](COC(=O)CCC(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCCC)nc3=O)C(F)(F)[C@@H]2OC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)C1(F)F)NC(=O)OCCCC
InChIInChI=1S/C42H58F4N6O18/c1-9-11-19-61-35(57)48-26(47)15-17-51(23-53)32-41(43,44)30(67-37(59)69-39(3,4)5)24(65-32)21-63-28(54)13-14-29(55)64-22-25-31(68-38(60)70-40(6,7)8)42(45,46)33(66-25)52-18-16-27(49-34(52)56)50-36(58)62-20-12-10-2/h15-18,23-25,30-33H,9-14,19-22H2,1-8H3,(H2,47,48,57)(H,49,50,56,58)/b17-15-/t24-,25-,30-,31-,32-,33-/m1/s1
InChIKeyGRBXQWQNSYKNNJ-ORLFGEKJSA-N
MW1010.94 g/mol
LogP5.47
Rot. Bonds21

About 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate

4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate (PubChem CID 155336494) has the molecular formula C42H58F4N6O18 and a molecular weight of 1010.94 g/mol. Its IUPAC name is 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate
PubChem CID155336494
Molecular FormulaC42H58F4N6O18
Molecular Weight1010.94 g/mol
Exact Mass1010.37
IUPAC Name4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate
SMILES[H]/N=C(/C=C\N(C=O)[C@@H]1O[C@H](COC(=O)CCC(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCCC)nc3=O)C(F)(F)[C@@H]2OC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)C1(F)F)NC(=O)OCCCC
InChIInChI=1S/C42H58F4N6O18/c1-9-11-19-61-35(57)48-26(47)15-17-51(23-53)32-41(43,44)30(67-37(59)69-39(3,4)5)24(65-32)21-63-28(54)13-14-29(55)64-22-25-31(68-38(60)70-40(6,7)8)42(45,46)33(66-25)52-18-16-27(49-34(52)56)50-36(58)62-20-12-10-2/h15-18,23-25,30-33H,9-14,19-22H2,1-8H3,(H2,47,48,57)(H,49,50,56,58)/b17-15-/t24-,25-,30-,31-,32-,33-/m1/s1
InChIKeyGRBXQWQNSYKNNJ-ORLFGEKJSA-N
XLogP5.47
TPSA297.83 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.94
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902941
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902928
[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 3-pyridin-3-ylpropanoate
CID 90123605
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
CID 140760176
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324
heptyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 129048342
[(2R,3R,5R)-4,4-difluoro-5-[4-(hexoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 8-oxo-9-phenylnonanoate
CID 147001028
[(2R,3R,5R)-4,4-difluoro-2-(hydroxymethyl)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] 3-pyridin-3-ylpropanoate
CID 90123558
[(2R,3R,5R)-4,4-difluoro-5-[4-(heptoxycarbonylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 6-oxo-7-phenylheptanoate
CID 149335463
[(3R)-4,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]-2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] nonanoate
CID 137469461
2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
CID 167638186
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate (CID 155336494) is 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate is [H]/N=C(/C=C\N(C=O)[C@@H]1O[C@H](COC(=O)CCC(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)OCCCC)nc3=O)C(F)(F)[C@@H]2OC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)C1(F)F)NC(=O)OCCCC.
What is the InChIKey of 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate?
The InChIKey is GRBXQWQNSYKNNJ-ORLFGEKJSA-N. The full InChI is InChI=1S/C42H58F4N6O18/c1-9-11-19-61-35(57)48-26(47)15-17-51(23-53)32-41(43,44)30(67-37(59)69-39(3,4)5)24(65-32)21-63-28(54)13-14-29(55)64-22-25-31(68-38(60)70-40(6,7)8)42(45,46)33(66-25)52-18-16-27(49-34(52)56)50-36(58)62-20-12-10-2/h15-18,23-25,30-33H,9-14,19-22H2,1-8H3,(H2,47,48,57)(H,49,50,56,58)/b17-15-/t24-,25-,30-,31-,32-,33-/m1/s1.
What are the key properties of 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate?
4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate has a molecular weight of 1010.94 g/mol, XLogP of 5.47, 21 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate is sourced from PubChem (CID 155336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).