(3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid

C42H56N5O16P — CID 126482567

About (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid

(3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid (PubChem CID 126482567) has the molecular formula C42H56N5O16P and a molecular weight of 917.90 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid
• PubChem CID: 126482567
• Molecular Formula: C42H56N5O16P
• Molecular Weight: 917.90 g/mol
• Exact Mass: 917.35
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid
• SMILES: CCCCCN[C@@H](CC(=O)O)C(=O)OP(=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)OCc3ccccc3)nc2=O)[C@](C)(O)[C@@H]1O)OC(=O)[C@H](CC(=O)O)NCCCCCc1ccccc1
• InChI: InChI=1S/C42H56N5O16P/c1-3-4-13-21-43-30(24-34(48)49)37(53)62-64(58,63-38(54)31(25-35(50)51)44-22-14-7-12-17-28-15-8-5-9-16-28)60-27-32-36(52)42(2,57)39(61-32)47-23-20-33(45-40(47)55)46-41(56)59-26-29-18-10-6-11-19-29/h5-6,8-11,15-16,18-20,23,30-32,36,39,43-44,52,57H,3-4,7,12-14,17,21-22,24-27H2,1-2H3,(H,48,49)(H,50,51)(H,45,46,55,56)/t30-,31-,32+,36+,39+,42+,64?/m0/s1
• InChIKey: QQZYHPRUXHWJFQ-ZPOMHJKRSA-N
• XLogP: 3.68
• TPSA: 300.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.90
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid (CID 126482567) is (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid is CCCCCN[C@@H](CC(=O)O)C(=O)OP(=O)(OC[C@H]1O[C@@H](n2ccc(NC(=O)OCc3ccccc3)nc2=O)[C@](C)(O)[C@@H]1O)OC(=O)[C@H](CC(=O)O)NCCCCCc1ccccc1.

What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid?

The InChIKey is QQZYHPRUXHWJFQ-ZPOMHJKRSA-N. The full InChI is InChI=1S/C42H56N5O16P/c1-3-4-13-21-43-30(24-34(48)49)37(53)62-64(58,63-38(54)31(25-35(50)51)44-22-14-7-12-17-28-15-8-5-9-16-28)60-27-32-36(52)42(2,57)39(61-32)47-23-20-33(45-40(47)55)46-41(56)59-26-29-18-10-6-11-19-29/h5-6,8-11,15-16,18-20,23,30-32,36,39,43-44,52,57H,3-4,7,12-14,17,21-22,24-27H2,1-2H3,(H,48,49)(H,50,51)(H,45,46,55,56)/t30-,31-,32+,36+,39+,42+,64?/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid?

(3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid has a molecular weight of 917.90 g/mol, XLogP of 3.68, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-2-(5-phenylpentylamino)propanoyl]oxy-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl]oxy-4-oxo-3-(pentylamino)butanoic acid is sourced from PubChem (CID 126482567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).