ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate

C34H36N2O9S — CID 10770513

IUPACethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)SC(C)=O
InChIInChI=1S/C34H36N2O9S/c1-3-43-33(41)28-18-17-27(26-11-7-8-12-29(26)38)36(28)31(39)20-35-32(40)30(46-22(2)37)19-23-13-15-25(16-14-23)45-34(42)44-21-24-9-5-4-6-10-24/h4-16,27-28,30,38H,3,17-21H2,1-2H3,(H,35,40)/t27-,28+,30+/m1/s1
InChIKeyJPIKNKJWEPCOFQ-UNRZKBSHSA-N
MW648.73 g/mol
LogP4.71
Rot. Bonds12

About ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate

ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 10770513) has the molecular formula C34H36N2O9S and a molecular weight of 648.73 g/mol. Its IUPAC name is ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
PubChem CID10770513
Molecular FormulaC34H36N2O9S
Molecular Weight648.73 g/mol
Exact Mass648.21
IUPAC Nameethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)SC(C)=O
InChIInChI=1S/C34H36N2O9S/c1-3-43-33(41)28-18-17-27(26-11-7-8-12-29(26)38)36(28)31(39)20-35-32(40)30(46-22(2)37)19-23-13-15-25(16-14-23)45-34(42)44-21-24-9-5-4-6-10-24/h4-16,27-28,30,38H,3,17-21H2,1-2H3,(H,35,40)/t27-,28+,30+/m1/s1
InChIKeyJPIKNKJWEPCOFQ-UNRZKBSHSA-N
XLogP4.71
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate (CID 10770513) is ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)SC(C)=O.
What is the InChIKey of ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is JPIKNKJWEPCOFQ-UNRZKBSHSA-N. The full InChI is InChI=1S/C34H36N2O9S/c1-3-43-33(41)28-18-17-27(26-11-7-8-12-29(26)38)36(28)31(39)20-35-32(40)30(46-22(2)37)19-23-13-15-25(16-14-23)45-34(42)44-21-24-9-5-4-6-10-24/h4-16,27-28,30,38H,3,17-21H2,1-2H3,(H,35,40)/t27-,28+,30+/m1/s1.
What are the key properties of ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate?
ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 648.73 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-[2-[[(2S)-2-acetylsulfanyl-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]-5-(2-hydroxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10770513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).