N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid

C40H73N3O13 — CID 158490685

IUPACN-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
SMILESCCC(=O)NCCCC(=O)COCCOCCNC(C)=O.CCOCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H47NO8.C14H26N2O5/c1-2-34-20-21-35-19-13-14-22(28)17-18-23(26(32)33)27-24(29)15-11-9-7-5-3-4-6-8-10-12-16-25(30)31;1-3-14(19)16-6-4-5-13(18)11-21-10-9-20-8-7-15-12(2)17/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33);3-11H2,1-2H3,(H,15,17)(H,16,19)/t23-;/m0./s1
InChIKeyHIQRQJSEPDNJEE-BQAIUKQQSA-N
MW804.03 g/mol
LogP4.54
Rot. Bonds39

About N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid

N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid (PubChem CID 158490685) has the molecular formula C40H73N3O13 and a molecular weight of 804.03 g/mol. Its IUPAC name is N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

Compound NameN-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
PubChem CID158490685
Molecular FormulaC40H73N3O13
Molecular Weight804.03 g/mol
Exact Mass803.51
IUPAC NameN-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
SMILESCCC(=O)NCCCC(=O)COCCOCCNC(C)=O.CCOCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C26H47NO8.C14H26N2O5/c1-2-34-20-21-35-19-13-14-22(28)17-18-23(26(32)33)27-24(29)15-11-9-7-5-3-4-6-8-10-12-16-25(30)31;1-3-14(19)16-6-4-5-13(18)11-21-10-9-20-8-7-15-12(2)17/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33);3-11H2,1-2H3,(H,15,17)(H,16,19)/t23-;/m0./s1
InChIKeyHIQRQJSEPDNJEE-BQAIUKQQSA-N
XLogP4.54
TPSA232.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
CID 88960125
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 175629394
22-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 175629843
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 163773689
14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 87126004
20-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87125909
18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid?
The IUPAC name of N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid (CID 158490685) is N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid.
What is the SMILES notation for N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid?
The canonical SMILES for N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid is CCC(=O)NCCCC(=O)COCCOCCNC(C)=O.CCOCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid?
The InChIKey is HIQRQJSEPDNJEE-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H47NO8.C14H26N2O5/c1-2-34-20-21-35-19-13-14-22(28)17-18-23(26(32)33)27-24(29)15-11-9-7-5-3-4-6-8-10-12-16-25(30)31;1-3-14(19)16-6-4-5-13(18)11-21-10-9-20-8-7-15-12(2)17/h23H,2-21H2,1H3,(H,27,29)(H,30,31)(H,32,33);3-11H2,1-2H3,(H,15,17)(H,16,19)/t23-;/m0./s1.
What are the key properties of N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid?
N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid has a molecular weight of 804.03 g/mol, XLogP of 4.54, 39 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 158490685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).