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

C53H98N7O19P — CID 122535385

IUPAC18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCONC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)P
InChIInChI=1S/C53H98N7O19P/c1-2-54-44(53(71)80)19-17-18-24-55-47(63)39-75-34-31-73-29-26-57-48(64)40-76-35-32-74-30-27-58-49(65)41-78-37-38-79-60-50(66)42-77-36-33-72-28-25-56-45(61)23-22-43(52(69)70)59-46(62)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-51(67)68/h43-44,54H,2-42,80H2,1H3,(H,55,63)(H,56,61)(H,57,64)(H,58,65)(H,59,62)(H,60,66)(H,67,68)(H,69,70)/t43-,44-/m0/s1
InChIKeyWHDISMNPEGOQOW-CXNSMIOJSA-N
MW1168.37 g/mol
LogP1.84
Rot. Bonds60

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

18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 122535385) has the molecular formula C53H98N7O19P and a molecular weight of 1168.37 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID122535385
Molecular FormulaC53H98N7O19P
Molecular Weight1168.37 g/mol
Exact Mass1167.67
IUPAC Name18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESCCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCONC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)P
InChIInChI=1S/C53H98N7O19P/c1-2-54-44(53(71)80)19-17-18-24-55-47(63)39-75-34-31-73-29-26-57-48(64)40-76-35-32-74-30-27-58-49(65)41-78-37-38-79-60-50(66)42-77-36-33-72-28-25-56-45(61)23-22-43(52(69)70)59-46(62)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-51(67)68/h43-44,54H,2-42,80H2,1H3,(H,55,63)(H,56,61)(H,57,64)(H,58,65)(H,59,62)(H,60,66)(H,67,68)(H,69,70)/t43-,44-/m0/s1
InChIKeyWHDISMNPEGOQOW-CXNSMIOJSA-N
XLogP1.84
TPSA352.14 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds60
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.37
LogP ≤ 51.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5R)-5-(iodoamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88882151
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)-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
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
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
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
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
14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid
CID 89094606
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)-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
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-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 122535385) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCONC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)P.
What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is WHDISMNPEGOQOW-CXNSMIOJSA-N. The full InChI is InChI=1S/C53H98N7O19P/c1-2-54-44(53(71)80)19-17-18-24-55-47(63)39-75-34-31-73-29-26-57-48(64)40-76-35-32-74-30-27-58-49(65)41-78-37-38-79-60-50(66)42-77-36-33-72-28-25-56-45(61)23-22-43(52(69)70)59-46(62)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-51(67)68/h43-44,54H,2-42,80H2,1H3,(H,55,63)(H,56,61)(H,57,64)(H,58,65)(H,59,62)(H,60,66)(H,67,68)(H,69,70)/t43-,44-/m0/s1.
What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1168.37 g/mol, XLogP of 1.84, 60 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(5S)-5-(ethylamino)-6-oxo-6-phosphanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 122535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).