(3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid

C34H48FN4O14P — CID 118456391

About (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 118456391) has the molecular formula C34H48FN4O14P and a molecular weight of 786.74 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid
• PubChem CID: 118456391
• Molecular Formula: C34H48FN4O14P
• Molecular Weight: 786.74 g/mol
• Exact Mass: 786.29
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid
• SMILES: CC(C)CCN[C@@H](CC(=O)O)C(=O)OP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(F)[C@@H]1O)OC(=O)[C@H](CC(=O)O)NCCC(C)Cc1ccccc1
• InChI: InChI=1S/C34H48FN4O14P/c1-20(2)10-13-36-23(17-27(41)42)30(46)52-54(49,50-19-25-29(45)34(4,35)32(51-25)39-15-12-26(40)38-33(39)48)53-31(47)24(18-28(43)44)37-14-11-21(3)16-22-8-6-5-7-9-22/h5-9,12,15,20-21,23-25,29,32,36-37,45H,10-11,13-14,16-19H2,1-4H3,(H,41,42)(H,43,44)(H,38,40,48)/t21?,23-,24-,25+,29+,32+,34-,54?/m0/s1
• InChIKey: QGVRRZOIWQQCEW-FTBDONTHSA-N
• XLogP: 1.91
• TPSA: 261.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.74
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid (CID 118456391) is (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid is CC(C)CCN[C@@H](CC(=O)O)C(=O)OP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](C)(F)[C@@H]1O)OC(=O)[C@H](CC(=O)O)NCCC(C)Cc1ccccc1.

What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid?

The InChIKey is QGVRRZOIWQQCEW-FTBDONTHSA-N. The full InChI is InChI=1S/C34H48FN4O14P/c1-20(2)10-13-36-23(17-27(41)42)30(46)52-54(49,50-19-25-29(45)34(4,35)32(51-25)39-15-12-26(40)38-33(39)48)53-31(47)24(18-28(43)44)37-14-11-21(3)16-22-8-6-5-7-9-22/h5-9,12,15,20-21,23-25,29,32,36-37,45H,10-11,13-14,16-19H2,1-4H3,(H,41,42)(H,43,44)(H,38,40,48)/t21?,23-,24-,25+,29+,32+,34-,54?/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 786.74 g/mol, XLogP of 1.91, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-2-[(3-methyl-4-phenylbutyl)amino]propanoyl]oxy-[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxy-3-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 118456391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).