propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C42H55N8O7P — CID 137133329

IUPACpropan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C42H55N8O7P/c1-30(2)56-40(52)35(26-32-14-8-5-9-15-32)47-58(54,48-36(41(53)57-31(3)4)27-33-16-10-6-11-17-33)25-23-49(22-24-55-28-34-18-12-7-13-19-34)20-21-50-29-44-37-38(50)45-42(43)46-39(37)51/h5-19,29-31,35-36H,20-28H2,1-4H3,(H2,47,48,54)(H3,43,45,46,51)/t35-,36-/m0/s1
InChIKeySOHTVOHLUOBYQE-ZPGRZCPFSA-N
MW814.93 g/mol
LogP4.72
Rot. Bonds23

About propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 137133329) has the molecular formula C42H55N8O7P and a molecular weight of 814.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
PubChem CID137133329
Molecular FormulaC42H55N8O7P
Molecular Weight814.93 g/mol
Exact Mass814.39
IUPAC Namepropan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C42H55N8O7P/c1-30(2)56-40(52)35(26-32-14-8-5-9-15-32)47-58(54,48-36(41(53)57-31(3)4)27-33-16-10-6-11-17-33)25-23-49(22-24-55-28-34-18-12-7-13-19-34)20-21-50-29-44-37-38(50)45-42(43)46-39(37)51/h5-19,29-31,35-36H,20-28H2,1-4H3,(H2,47,48,54)(H3,43,45,46,51)/t35-,36-/m0/s1
InChIKeySOHTVOHLUOBYQE-ZPGRZCPFSA-N
XLogP4.72
TPSA195.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 54.72
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 propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 137133329) is propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc1ccccc1)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is SOHTVOHLUOBYQE-ZPGRZCPFSA-N. The full InChI is InChI=1S/C42H55N8O7P/c1-30(2)56-40(52)35(26-32-14-8-5-9-15-32)47-58(54,48-36(41(53)57-31(3)4)27-33-16-10-6-11-17-33)25-23-49(22-24-55-28-34-18-12-7-13-19-34)20-21-50-29-44-37-38(50)45-42(43)46-39(37)51/h5-19,29-31,35-36H,20-28H2,1-4H3,(H2,47,48,54)(H3,43,45,46,51)/t35-,36-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 814.93 g/mol, XLogP of 4.72, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 137133329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).