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

C39H49N8O7P — CID 164611150

IUPACmethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C39H49N8O7P/c1-3-54-38(50)33(26-30-15-9-5-10-16-30)45-55(51,44-32(37(49)52-2)25-29-13-7-4-8-14-29)24-22-46(21-23-53-27-31-17-11-6-12-18-31)19-20-47-28-41-34-35(47)42-39(40)43-36(34)48/h4-18,28,32-33H,3,19-27H2,1-2H3,(H2,44,45,51)(H3,40,42,43,48)/t32-,33-,55?/m0/s1
InChIKeyLPDNOBNJTJQUIK-CFLQXMBSSA-N
MW772.84 g/mol
LogP3.55
Rot. Bonds22

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

methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 164611150) has the molecular formula C39H49N8O7P and a molecular weight of 772.84 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
PubChem CID164611150
Molecular FormulaC39H49N8O7P
Molecular Weight772.84 g/mol
Exact Mass772.35
IUPAC Namemethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C39H49N8O7P/c1-3-54-38(50)33(26-30-15-9-5-10-16-30)45-55(51,44-32(37(49)52-2)25-29-13-7-4-8-14-29)24-22-46(21-23-53-27-31-17-11-6-12-18-31)19-20-47-28-41-34-35(47)42-39(40)43-36(34)48/h4-18,28,32-33H,3,19-27H2,1-2H3,(H2,44,45,51)(H3,40,42,43,48)/t32-,33-,55?/m0/s1
InChIKeyLPDNOBNJTJQUIK-CFLQXMBSSA-N
XLogP3.55
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.84
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 164611150) is methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is LPDNOBNJTJQUIK-CFLQXMBSSA-N. The full InChI is InChI=1S/C39H49N8O7P/c1-3-54-38(50)33(26-30-15-9-5-10-16-30)45-55(51,44-32(37(49)52-2)25-29-13-7-4-8-14-29)24-22-46(21-23-53-27-31-17-11-6-12-18-31)19-20-47-28-41-34-35(47)42-39(40)43-36(34)48/h4-18,28,32-33H,3,19-27H2,1-2H3,(H2,44,45,51)(H3,40,42,43,48)/t32-,33-,55?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 772.84 g/mol, XLogP of 3.55, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164611150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).