propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate

C29H38N4O7 — CID 171088517

IUPACpropyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)C(CC(O)c1ccccc1N)NC(=O)C(CC(=O)c1ccccc1NC(C)=O)NC(=O)CCC
InChIInChI=1S/C29H38N4O7/c1-4-10-27(37)32-23(16-26(36)20-12-7-9-14-22(20)31-18(3)34)28(38)33-24(29(39)40-15-5-2)17-25(35)19-11-6-8-13-21(19)30/h6-9,11-14,23-25,35H,4-5,10,15-17,30H2,1-3H3,(H,31,34)(H,32,37)(H,33,38)
InChIKeyQJFSTZKLPRTLSY-UHFFFAOYSA-N
MW554.64 g/mol
LogP2.65
Rot. Bonds15

About propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate

propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate (PubChem CID 171088517) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate
PubChem CID171088517
Molecular FormulaC29H38N4O7
Molecular Weight554.64 g/mol
Exact Mass554.27
IUPAC Namepropyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)C(CC(O)c1ccccc1N)NC(=O)C(CC(=O)c1ccccc1NC(C)=O)NC(=O)CCC
InChIInChI=1S/C29H38N4O7/c1-4-10-27(37)32-23(16-26(36)20-12-7-9-14-22(20)31-18(3)34)28(38)33-24(29(39)40-15-5-2)17-25(35)19-11-6-8-13-21(19)30/h6-9,11-14,23-25,35H,4-5,10,15-17,30H2,1-3H3,(H,31,34)(H,32,37)(H,33,38)
InChIKeyQJFSTZKLPRTLSY-UHFFFAOYSA-N
XLogP2.65
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate with MolForge

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Related Compounds

methyl 4-[2-(butanoylamino)phenyl]-2-(methylamino)-4-oxobutanoate
CID 171088525
2-acetamido-4-(2-acetamidophenyl)-4-oxobutanoic acid
CID 71434928
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
N-[2-(1-hydroxybutyl)phenyl]acetamide
CID 19836950
N-(2-carbamothioylphenyl)-2-(2-propoxyethoxy)acetamide
CID 63685097
N-[2-(1-hydroxyethyl)phenyl]butanamide
CID 43508507
N-(2-aminophenyl)-2-propoxyacetamide;hydrochloride
CID 119422200
acetic acid;(3R)-3-(2-aminophenyl)butanoic acid
CID 67106940
2-butoxy-N-(2-carbamothioylphenyl)propanamide
CID 43267700
N-[2-[2-(2-aminophenyl)ethoxy]phenyl]acetamide
CID 62496426
propyl 2-(2-acetyloxyphenyl)-2-(propanoylamino)acetate
CID 10149618
N-[2-(2-methylbutanethioylamino)phenyl]acetamide
CID 170206762

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate?
The IUPAC name of propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate (CID 171088517) is propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate.
What is the SMILES notation for propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate?
The canonical SMILES for propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate is CCCOC(=O)C(CC(O)c1ccccc1N)NC(=O)C(CC(=O)c1ccccc1NC(C)=O)NC(=O)CCC.
What is the InChIKey of propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate?
The InChIKey is QJFSTZKLPRTLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-4-10-27(37)32-23(16-26(36)20-12-7-9-14-22(20)31-18(3)34)28(38)33-24(29(39)40-15-5-2)17-25(35)19-11-6-8-13-21(19)30/h6-9,11-14,23-25,35H,4-5,10,15-17,30H2,1-3H3,(H,31,34)(H,32,37)(H,33,38).
What are the key properties of propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate?
propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate has a molecular weight of 554.64 g/mol, XLogP of 2.65, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[4-(2-acetamidophenyl)-2-(butanoylamino)-4-oxobutanoyl]amino]-4-(2-aminophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 171088517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).