4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid

C29H38N2O5S — CID 54566555

IUPAC4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
SMILESCC(C)C(CC(=O)NCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C29H38N2O5S/c1-21(2)24(18-27(33)30-16-15-23-12-7-4-8-13-23)29(36)31-25(19-28(34)35)26(32)20-37-17-9-14-22-10-5-3-6-11-22/h3-8,10-13,21,24-25H,9,14-20H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyZUFPMJKQYAGYHR-UHFFFAOYSA-N
MW526.70 g/mol
LogP3.90
Rot. Bonds17

About 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid

4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid (PubChem CID 54566555) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
PubChem CID54566555
Molecular FormulaC29H38N2O5S
Molecular Weight526.70 g/mol
Exact Mass526.25
IUPAC Name4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid
SMILESCC(C)C(CC(=O)NCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CSCCCc1ccccc1
InChIInChI=1S/C29H38N2O5S/c1-21(2)24(18-27(33)30-16-15-23-12-7-4-8-13-23)29(36)31-25(19-28(34)35)26(32)20-37-17-9-14-22-10-5-3-6-11-22/h3-8,10-13,21,24-25H,9,14-20H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyZUFPMJKQYAGYHR-UHFFFAOYSA-N
XLogP3.90
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]butanoic acid
CID 87950501
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470
4-oxo-5-(2-oxochromen-6-yl)oxy-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 54020610
5-acetyloxy-3-[[2-methyl-3-(3-phenylpropylsulfanyl)propanoyl]amino]-4-oxopentanoic acid
CID 70086489
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 59954271
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
5-[3-(1H-imidazol-2-yl)naphthalen-2-yl]oxy-4-oxo-3-[[4-oxo-4-(3-phenylpropylamino)-2-propan-2-ylbutanoyl]amino]pentanoic acid
CID 54398238
3-[[(2S)-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]propanoyl]amino]-4-oxo-7-phenylheptanoic acid
CID 70045653
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
N-[1-(4-fluorophenyl)ethyl]-2-(3-phenylpropylsulfanyl)acetamide
CID 47005981
3-[2-oxo-2-(3-phenylpropylamino)ethyl]sulfanylpropanoic acid
CID 43091329
4-amino-3-methyl-N-(2-phenylethyl)butanamide
CID 81070116

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid?
The IUPAC name of 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid (CID 54566555) is 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid.
What is the SMILES notation for 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid?
The canonical SMILES for 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid is CC(C)C(CC(=O)NCCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CSCCCc1ccccc1.
What is the InChIKey of 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid?
The InChIKey is ZUFPMJKQYAGYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-21(2)24(18-27(33)30-16-15-23-12-7-4-8-13-23)29(36)31-25(19-28(34)35)26(32)20-37-17-9-14-22-10-5-3-6-11-22/h3-8,10-13,21,24-25H,9,14-20H2,1-2H3,(H,30,33)(H,31,36)(H,34,35).
What are the key properties of 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid?
4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid has a molecular weight of 526.70 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[[4-oxo-4-(2-phenylethylamino)-2-propan-2-ylbutanoyl]amino]-5-(3-phenylpropylsulfanyl)pentanoic acid is sourced from PubChem (CID 54566555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).