18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C53H93N7O19 — CID 139387650

IUPAC18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C53H93N7O19/c1-39(61)40(54-2)19-17-18-28-55-48(66)37-78-35-33-76-31-29-57-45(63)26-23-42(52(72)73)59-47(65)27-24-43(53(74)75)60-49(67)38-79-36-34-77-32-30-56-44(62)25-22-41(51(70)71)58-46(64)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-50(68)69/h40-43,54H,3-38H2,1-2H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t40-,41?,42-,43-/m0/s1
InChIKeyWWKIFRFAYMDNPS-QMNLHNAWSA-N
MW1132.36 g/mol
LogP2.12
Rot. Bonds55

About 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 139387650) has the molecular formula C53H93N7O19 and a molecular weight of 1132.36 g/mol. Its IUPAC name is 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID139387650
Molecular FormulaC53H93N7O19
Molecular Weight1132.36 g/mol
Exact Mass1131.65
IUPAC Name18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C53H93N7O19/c1-39(61)40(54-2)19-17-18-28-55-48(66)37-78-35-33-76-31-29-57-45(63)26-23-42(52(72)73)59-47(65)27-24-43(53(74)75)60-49(67)38-79-36-34-77-32-30-56-44(62)25-22-41(51(70)71)58-46(64)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-50(68)69/h40-43,54H,3-38H2,1-2H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t40-,41?,42-,43-/m0/s1
InChIKeyWWKIFRFAYMDNPS-QMNLHNAWSA-N
XLogP2.12
TPSA389.82 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds55
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.36
LogP ≤ 52.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-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

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5R)-6-methoxy-5-(methylamino)-6-oxohexyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171750582
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
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
20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid
CID 159402929
5-[2-[3-[2-[3-[2-[2-[[(1S)-1-carboxy-4-[[(2R)-5-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-5-oxopentan-2-yl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]propylamino]-2-oxoethoxy]propoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 163980660
18-[[(1S)-4-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[(5S)-5-amino-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145058888
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
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

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 139387650) is 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is WWKIFRFAYMDNPS-QMNLHNAWSA-N. The full InChI is InChI=1S/C53H93N7O19/c1-39(61)40(54-2)19-17-18-28-55-48(66)37-78-35-33-76-31-29-57-45(63)26-23-42(52(72)73)59-47(65)27-24-43(53(74)75)60-49(67)38-79-36-34-77-32-30-56-44(62)25-22-41(51(70)71)58-46(64)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-50(68)69/h40-43,54H,3-38H2,1-2H3,(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)/t40-,41?,42-,43-/m0/s1.
What are the key properties of 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1132.36 g/mol, XLogP of 2.12, 55 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 139387650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).