18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C44H74N6O18 — CID 123632372

IUPAC18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H74N6O18/c45-34(51)21-17-30(41(59)60)48-37(54)24-20-33(44(65)66)50-39(56)29-68-28-27-67-26-25-46-35(52)22-18-31(42(61)62)49-38(55)23-19-32(43(63)64)47-36(53)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-40(57)58/h30-33H,1-29H2,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyCYEPFKUSWAZJFV-UHFFFAOYSA-N
MW975.10 g/mol
LogP1.35
Rot. Bonds45

About 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 123632372) has the molecular formula C44H74N6O18 and a molecular weight of 975.10 g/mol. Its IUPAC name is 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID123632372
Molecular FormulaC44H74N6O18
Molecular Weight975.10 g/mol
Exact Mass974.51
IUPAC Name18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESNC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H74N6O18/c45-34(51)21-17-30(41(59)60)48-37(54)24-20-33(44(65)66)50-39(56)29-68-28-27-67-26-25-46-35(52)22-18-31(42(61)62)49-38(55)23-19-32(43(63)64)47-36(53)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-40(57)58/h30-33H,1-29H2,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyCYEPFKUSWAZJFV-UHFFFAOYSA-N
XLogP1.35
TPSA393.55 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.10
LogP ≤ 51.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic 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

12-[[4-[2-[2-[2-[2-[2-[2-[[4-[(5-amino-1-carboxy-5-oxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 123374417
5-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[16-(carboxymethylamino)-16-oxohexadecanoyl]amino]-5-oxopentanoic acid
CID 167005517
18-[[(1S)-4-[2-[2-[2-[[(1S)-4-[[(1S)-4-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118610094
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147976792
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 149148398
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568

Frequently Asked Questions

What is the IUPAC name of 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 123632372) is 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is NC(=O)CCC(NC(=O)CCC(NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is CYEPFKUSWAZJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N6O18/c45-34(51)21-17-30(41(59)60)48-37(54)24-20-33(44(65)66)50-39(56)29-68-28-27-67-26-25-46-35(52)22-18-31(42(61)62)49-38(55)23-19-32(43(63)64)47-36(53)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-40(57)58/h30-33H,1-29H2,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,49,55)(H,50,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 975.10 g/mol, XLogP of 1.35, 45 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123632372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).