cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate

C38H52N7O7P — CID 164612713

IUPACcyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)OC2CCCC2)cc1
InChIInChI=1S/C38H52N7O7P/c1-26(2)50-37(46)28(4)44-53(48,25-49-27(3)22-45-24-43-34-35(39)41-23-42-36(34)45)52-32-18-16-30(17-19-32)21-33(38(47)51-31-14-8-9-15-31)40-20-10-13-29-11-6-5-7-12-29/h5-7,11-12,16-19,23-24,26-28,31,33,40H,8-10,13-15,20-22,25H2,1-4H3,(H,44,48)(H2,39,41,42)/t27-,28+,33+,53-/m1/s1
InChIKeyAPPSJRBALYDCRE-JWWLJCPCSA-N
MW749.85 g/mol
LogP5.59
Rot. Bonds20

About cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate

cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate (PubChem CID 164612713) has the molecular formula C38H52N7O7P and a molecular weight of 749.85 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
PubChem CID164612713
Molecular FormulaC38H52N7O7P
Molecular Weight749.85 g/mol
Exact Mass749.37
IUPAC Namecyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
SMILESCC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)OC2CCCC2)cc1
InChIInChI=1S/C38H52N7O7P/c1-26(2)50-37(46)28(4)44-53(48,25-49-27(3)22-45-24-43-34-35(39)41-23-42-36(34)45)52-32-18-16-30(17-19-32)21-33(38(47)51-31-14-8-9-15-31)40-20-10-13-29-11-6-5-7-12-29/h5-7,11-12,16-19,23-24,26-28,31,33,40H,8-10,13-15,20-22,25H2,1-4H3,(H,44,48)(H2,39,41,42)/t27-,28+,33+,53-/m1/s1
InChIKeyAPPSJRBALYDCRE-JWWLJCPCSA-N
XLogP5.59
TPSA181.81 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.85
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate with MolForge

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Related Compounds

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Gs-9191
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pentyl (2S)-2-[[5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoate
CID 145987024
3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 164609486
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(3-phenylpropylamino)butyl]phenoxy]phosphoryl]amino]propanoate
CID 164611250
cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 164611582
cyclopentyl (2R)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 164612598
propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[4-[(2S)-4-cyclopentyl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]phosphoryl]amino]propanoate
CID 164614933
methyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 164617030
propan-2-yl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 164617523
cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropanoylamino)propanoate
CID 164619769

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The IUPAC name of cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate (CID 164612713) is cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate.
What is the SMILES notation for cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The canonical SMILES for cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate is CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)OC2CCCC2)cc1.
What is the InChIKey of cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The InChIKey is APPSJRBALYDCRE-JWWLJCPCSA-N. The full InChI is InChI=1S/C38H52N7O7P/c1-26(2)50-37(46)28(4)44-53(48,25-49-27(3)22-45-24-43-34-35(39)41-23-42-36(34)45)52-32-18-16-30(17-19-32)21-33(38(47)51-31-14-8-9-15-31)40-20-10-13-29-11-6-5-7-12-29/h5-7,11-12,16-19,23-24,26-28,31,33,40H,8-10,13-15,20-22,25H2,1-4H3,(H,44,48)(H2,39,41,42)/t27-,28+,33+,53-/m1/s1.
What are the key properties of cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate has a molecular weight of 749.85 g/mol, XLogP of 5.59, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate is sourced from PubChem (CID 164612713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).