(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid

C35H47N8O8P — CID 136997138

IUPAC(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid
SMILESCCC(c1ccccc1)[C@](CC)(NP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C35H47N8O8P/c1-4-26(25-14-10-7-11-15-25)35(5-2,33(48)49)41-52(50,40-27(32(46)47)22-24-12-8-6-9-13-24)21-20-42(17-16-28(44)51-3)18-19-43-23-37-29-30(43)38-34(36)39-31(29)45/h6-15,23,26-27H,4-5,16-22H2,1-3H3,(H,46,47)(H,48,49)(H2,40,41,50)(H3,36,38,39,45)/t26?,27-,35-,52?/m0/s1
InChIKeyWWPHOWNBFASJKC-VHCZPXMESA-N
MW738.78 g/mol
LogP3.06
Rot. Bonds21

About (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid

(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid (PubChem CID 136997138) has the molecular formula C35H47N8O8P and a molecular weight of 738.78 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid
PubChem CID136997138
Molecular FormulaC35H47N8O8P
Molecular Weight738.78 g/mol
Exact Mass738.33
IUPAC Name(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid
SMILESCCC(c1ccccc1)[C@](CC)(NP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C35H47N8O8P/c1-4-26(25-14-10-7-11-15-25)35(5-2,33(48)49)41-52(50,40-27(32(46)47)22-24-12-8-6-9-13-24)21-20-42(17-16-28(44)51-3)18-19-43-23-37-29-30(43)38-34(36)39-31(29)45/h6-15,23,26-27H,4-5,16-22H2,1-3H3,(H,46,47)(H,48,49)(H2,40,41,50)(H3,36,38,39,45)/t26?,27-,35-,52?/m0/s1
InChIKeyWWPHOWNBFASJKC-VHCZPXMESA-N
XLogP3.06
TPSA234.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.78
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137090912
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
ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137007102
methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
CID 136623206
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
ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-[1-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl]-5-phenylpyrazol-3-yl]acetamide
CID 175139441
methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
CID 163497502
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid (CID 136997138) is (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid is CCC(c1ccccc1)[C@](CC)(NP(=O)(CCN(CCC(=O)OC)CCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid?
The InChIKey is WWPHOWNBFASJKC-VHCZPXMESA-N. The full InChI is InChI=1S/C35H47N8O8P/c1-4-26(25-14-10-7-11-15-25)35(5-2,33(48)49)41-52(50,40-27(32(46)47)22-24-12-8-6-9-13-24)21-20-42(17-16-28(44)51-3)18-19-43-23-37-29-30(43)38-34(36)39-31(29)45/h6-15,23,26-27H,4-5,16-22H2,1-3H3,(H,46,47)(H,48,49)(H2,40,41,50)(H3,36,38,39,45)/t26?,27-,35-,52?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid?
(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid has a molecular weight of 738.78 g/mol, XLogP of 3.06, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid is sourced from PubChem (CID 136997138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).