2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid

C33H44F3N4O13PS — CID 130298119

IUPAC2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C33H44F3N4O13PS/c1-17(26(41)42)38-54(47,53-20-12-11-18(34)15-19(20)35)48-16-21-24(49-30(46)52-33(8,9)10)23(36)25(55-21)39-14-13-22(37-27(39)43)40(28(44)50-31(2,3)4)29(45)51-32(5,6)7/h11-15,17,21,23-25H,16H2,1-10H3,(H,38,47)(H,41,42)/t17?,21-,23+,24-,25-,54?/m1/s1
InChIKeyJWODYNRXUUJJOC-WDVCWYLISA-N
MW824.76 g/mol
LogP6.74
Rot. Bonds11

About 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid

2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid (PubChem CID 130298119) has the molecular formula C33H44F3N4O13PS and a molecular weight of 824.76 g/mol. Its IUPAC name is 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid
PubChem CID130298119
Molecular FormulaC33H44F3N4O13PS
Molecular Weight824.76 g/mol
Exact Mass824.23
IUPAC Name2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C33H44F3N4O13PS/c1-17(26(41)42)38-54(47,53-20-12-11-18(34)15-19(20)35)48-16-21-24(49-30(46)52-33(8,9)10)23(36)25(55-21)39-14-13-22(37-27(39)43)40(28(44)50-31(2,3)4)29(45)51-32(5,6)7/h11-15,17,21,23-25H,16H2,1-10H3,(H,38,47)(H,41,42)/t17?,21-,23+,24-,25-,54?/m1/s1
InChIKeyJWODYNRXUUJJOC-WDVCWYLISA-N
XLogP6.74
TPSA211.12 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.76
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid (CID 130298119) is 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@H]1S[C@@H](n2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2=O)[C@@H](F)[C@@H]1OC(=O)OC(C)(C)C)Oc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is JWODYNRXUUJJOC-WDVCWYLISA-N. The full InChI is InChI=1S/C33H44F3N4O13PS/c1-17(26(41)42)38-54(47,53-20-12-11-18(34)15-19(20)35)48-16-21-24(49-30(46)52-33(8,9)10)23(36)25(55-21)39-14-13-22(37-27(39)43)40(28(44)50-31(2,3)4)29(45)51-32(5,6)7/h11-15,17,21,23-25H,16H2,1-10H3,(H,38,47)(H,41,42)/t17?,21-,23+,24-,25-,54?/m1/s1.
What are the key properties of 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid?
2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 824.76 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R,3S,4S,5R)-5-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxopyrimidin-1-yl]-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]thiolan-2-yl]methoxy-(2,4-difluorophenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 130298119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).