ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C34H45N8O6P — CID 164628463

About ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 164628463) has the molecular formula C34H45N8O6P and a molecular weight of 692.76 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• PubChem CID: 164628463
• Molecular Formula: C34H45N8O6P
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.32
• IUPAC Name: ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN1CCC[C@H]1Cn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C34H45N8O6P/c1-3-47-32(44)27(20-24-12-7-5-8-13-24)39-49(46,40-28(33(45)48-4-2)21-25-14-9-6-10-15-25)19-18-41-17-11-16-26(41)22-42-23-36-29-30(42)37-34(35)38-31(29)43/h5-10,12-15,23,26-28H,3-4,11,16-22H2,1-2H3,(H2,39,40,46)(H3,35,37,38,43)/t26-,27-,28-/m0/s1
• InChIKey: IOSUBWUEKWPSMX-KCHLEUMXSA-N
• XLogP: 2.89
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	2.89
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 (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 164628463) is ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN1CCC[C@H]1Cn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

The InChIKey is IOSUBWUEKWPSMX-KCHLEUMXSA-N. The full InChI is InChI=1S/C34H45N8O6P/c1-3-47-32(44)27(20-24-12-7-5-8-13-24)39-49(46,40-28(33(45)48-4-2)21-25-14-9-6-10-15-25)19-18-41-17-11-16-26(41)22-42-23-36-29-30(42)37-34(35)38-31(29)43/h5-10,12-15,23,26-28H,3-4,11,16-22H2,1-2H3,(H2,39,40,46)(H3,35,37,38,43)/t26-,27-,28-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?

ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 692.76 g/mol, XLogP of 2.89, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164628463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).