(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

C38H48N4O5S2 — CID 71592491

IUPAC(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N[C@H](CSCc1ccc(C)cc1)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C38H48N4O5S2/c1-25-15-17-29(18-16-25)22-48-23-32(40-27(3)43)35(45)41-31(20-19-28-12-7-6-8-13-28)33(44)37(47)42-24-49-38(4,5)34(42)36(46)39-21-30-14-10-9-11-26(30)2/h6-18,31-34,44H,19-24H2,1-5H3,(H,39,46)(H,40,43)(H,41,45)/t31-,32+,33-,34+/m0/s1
InChIKeyUBPJRTBAZPIXPA-GJZXTFMBSA-N
MW704.96 g/mol
LogP4.52
Rot. Bonds15

About (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71592491) has the molecular formula C38H48N4O5S2 and a molecular weight of 704.96 g/mol. Its IUPAC name is (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
PubChem CID71592491
Molecular FormulaC38H48N4O5S2
Molecular Weight704.96 g/mol
Exact Mass704.31
IUPAC Name(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(=O)N[C@H](CSCc1ccc(C)cc1)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C
InChIInChI=1S/C38H48N4O5S2/c1-25-15-17-29(18-16-25)22-48-23-32(40-27(3)43)35(45)41-31(20-19-28-12-7-6-8-13-28)33(44)37(47)42-24-49-38(4,5)34(42)36(46)39-21-30-14-10-9-11-26(30)2/h6-18,31-34,44H,19-24H2,1-5H3,(H,39,46)(H,40,43)(H,41,45)/t31-,32+,33-,34+/m0/s1
InChIKeyUBPJRTBAZPIXPA-GJZXTFMBSA-N
XLogP4.52
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.96
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide (CID 71592491) is (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is CC(=O)N[C@H](CSCc1ccc(C)cc1)C(=O)N[C@@H](CCc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C.
What is the InChIKey of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is UBPJRTBAZPIXPA-GJZXTFMBSA-N. The full InChI is InChI=1S/C38H48N4O5S2/c1-25-15-17-29(18-16-25)22-48-23-32(40-27(3)43)35(45)41-31(20-19-28-12-7-6-8-13-28)33(44)37(47)42-24-49-38(4,5)34(42)36(46)39-21-30-14-10-9-11-26(30)2/h6-18,31-34,44H,19-24H2,1-5H3,(H,39,46)(H,40,43)(H,41,45)/t31-,32+,33-,34+/m0/s1.
What are the key properties of (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 704.96 g/mol, XLogP of 4.52, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S,3S)-3-[[(2S)-2-acetamido-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]-2-hydroxy-5-phenylpentanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).