(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid

C38H39NO4S — CID 57395265

IUPAC(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid
SMILESCC(C)=CC/C(=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H39NO4S/c1-28(2)17-18-30(20-19-29-21-23-32(24-22-29)31-11-5-3-6-12-31)25-26-44-27-35(38(41)42)39-37(40)34-15-9-10-16-36(34)43-33-13-7-4-8-14-33/h3-17,21-25,35H,18-20,26-27H2,1-2H3,(H,39,40)(H,41,42)/b30-25-/t35-/m0/s1
InChIKeyAHJGURHCLOZLFH-DFVHWDNKSA-N
MW605.80 g/mol
LogP8.98
Rot. Bonds15

About (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid

(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid (PubChem CID 57395265) has the molecular formula C38H39NO4S and a molecular weight of 605.80 g/mol. Its IUPAC name is (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid
PubChem CID57395265
Molecular FormulaC38H39NO4S
Molecular Weight605.80 g/mol
Exact Mass605.26
IUPAC Name(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid
SMILESCC(C)=CC/C(=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H39NO4S/c1-28(2)17-18-30(20-19-29-21-23-32(24-22-29)31-11-5-3-6-12-31)25-26-44-27-35(38(41)42)39-37(40)34-15-9-10-16-36(34)43-33-13-7-4-8-14-33/h3-17,21-25,35H,18-20,26-27H2,1-2H3,(H,39,40)(H,41,42)/b30-25-/t35-/m0/s1
InChIKeyAHJGURHCLOZLFH-DFVHWDNKSA-N
XLogP8.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid (CID 57395265) is (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid is CC(C)=CC/C(=C/CSC[C@H](NC(=O)c1ccccc1Oc1ccccc1)C(=O)O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid?
The InChIKey is AHJGURHCLOZLFH-DFVHWDNKSA-N. The full InChI is InChI=1S/C38H39NO4S/c1-28(2)17-18-30(20-19-29-21-23-32(24-22-29)31-11-5-3-6-12-31)25-26-44-27-35(38(41)42)39-37(40)34-15-9-10-16-36(34)43-33-13-7-4-8-14-33/h3-17,21-25,35H,18-20,26-27H2,1-2H3,(H,39,40)(H,41,42)/b30-25-/t35-/m0/s1.
What are the key properties of (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid?
(2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid has a molecular weight of 605.80 g/mol, XLogP of 8.98, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2E)-6-methyl-3-[2-(4-phenylphenyl)ethyl]hepta-2,5-dienyl]sulfanyl-2-[(2-phenoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 57395265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).