benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate

C23H29N2O11P — CID 174088321

About benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate

benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate (PubChem CID 174088321) has the molecular formula C23H29N2O11P and a molecular weight of 540.46 g/mol. Its IUPAC name is benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate.

Molecular Properties

• Compound Name: benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
• PubChem CID: 174088321
• Molecular Formula: C23H29N2O11P
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.15
• IUPAC Name: benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
• SMILES: CO[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)C[C@H]1NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C23H29N2O11P/c1-32-22-17(24-18(26)10-11-25-19(27)8-9-20(25)28)12-16(21(22)36-37(30,31)33-2)14-35-23(29)34-13-15-6-4-3-5-7-15/h3-9,16-17,21-22H,10-14H2,1-2H3,(H,24,26)(H,30,31)/t16-,17-,21?,22-/m1/s1
• InChIKey: ZOZPLYYTQNWRMJ-OWNVQEPFSA-N
• XLogP: 1.31
• TPSA: 167.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?

The IUPAC name of benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate (CID 174088321) is benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate.

What is the SMILES notation for benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?

The canonical SMILES for benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate is CO[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)C[C@H]1NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?

The InChIKey is ZOZPLYYTQNWRMJ-OWNVQEPFSA-N. The full InChI is InChI=1S/C23H29N2O11P/c1-32-22-17(24-18(26)10-11-25-19(27)8-9-20(25)28)12-16(21(22)36-37(30,31)33-2)14-35-23(29)34-13-15-6-4-3-5-7-15/h3-9,16-17,21-22H,10-14H2,1-2H3,(H,24,26)(H,30,31)/t16-,17-,21?,22-/m1/s1.

What are the key properties of benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate?

benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate has a molecular weight of 540.46 g/mol, XLogP of 1.31, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(1R,3R,4R)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate is sourced from PubChem (CID 174088321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).