ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate

C33H38N7O8P — CID 71537891

About ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate

ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate (PubChem CID 71537891) has the molecular formula C33H38N7O8P and a molecular weight of 691.68 g/mol. Its IUPAC name is ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate
• PubChem CID: 71537891
• Molecular Formula: C33H38N7O8P
• Molecular Weight: 691.68 g/mol
• Exact Mass: 691.25
• IUPAC Name: ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H38N7O8P/c1-6-47-32(43)20(3)39-49(45,40-21(4)33(44)48-7-2)25-16-12-23(13-17-25)28(22-10-14-24(46-5)15-11-22)36-30(41)26-19-34-29(37-31(26)42)27-9-8-18-35-38-27/h8-21,28H,6-7H2,1-5H3,(H,36,41)(H,34,37,42)(H2,39,40,45)/t20-,21-,28?/m1/s1
• InChIKey: COUUVGVQCFZWCH-HGQPVNBUSA-N
• XLogP: 2.66
• TPSA: 203.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate (CID 71537891) is ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate is CCOC(=O)[C@@H](C)NP(=O)(N[C@H](C)C(=O)OCC)c1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate?

The InChIKey is COUUVGVQCFZWCH-HGQPVNBUSA-N. The full InChI is InChI=1S/C33H38N7O8P/c1-6-47-32(43)20(3)39-49(45,40-21(4)33(44)48-7-2)25-16-12-23(13-17-25)28(22-10-14-24(46-5)15-11-22)36-30(41)26-19-34-29(37-31(26)42)27-9-8-18-35-38-27/h8-21,28H,6-7H2,1-5H3,(H,36,41)(H,34,37,42)(H2,39,40,45)/t20-,21-,28?/m1/s1.

What are the key properties of ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate?

ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate has a molecular weight of 691.68 g/mol, XLogP of 2.66, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 71537891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).