5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol

C57H104N8O21S — CID 144733371

IUPAC5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol
SMILESCC(C)(C)C(=O)O.CO.NC(=O)C(CCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O)C(=O)O)C(=O)O)NS
InChIInChI=1S/C51H90N8O18S.C5H10O2.CH4O/c52-48(67)38(59-78)18-15-16-26-53-42(61)23-20-40(50(70)71)57-45(64)25-22-41(51(72)73)58-47(66)37-77-35-33-75-31-28-55-46(65)36-76-34-32-74-30-27-54-43(62)24-21-39(49(68)69)56-44(63)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29-60;1-5(2,3)4(6)7;1-2/h29,38-41,59,78H,1-28,30-37H2,(H2,52,67)(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H,72,73);1-3H3,(H,6,7);2H,1H3/t38?,39?,40?,41-;;/m0../s1
InChIKeyULBYIDUEZHMZST-NDVKCUQZSA-N
MW1269.56 g/mol
LogP2.07
Rot. Bonds55

About 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol

5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol (PubChem CID 144733371) has the molecular formula C57H104N8O21S and a molecular weight of 1269.56 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol
PubChem CID144733371
Molecular FormulaC57H104N8O21S
Molecular Weight1269.56 g/mol
Exact Mass1268.70
IUPAC Name5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol
SMILESCC(C)(C)C(=O)O.CO.NC(=O)C(CCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O)C(=O)O)C(=O)O)NS
InChIInChI=1S/C51H90N8O18S.C5H10O2.CH4O/c52-48(67)38(59-78)18-15-16-26-53-42(61)23-20-40(50(70)71)57-45(64)25-22-41(51(72)73)58-47(66)37-77-35-33-75-31-28-55-46(65)36-76-34-32-74-30-27-54-43(62)24-21-39(49(68)69)56-44(63)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29-60;1-5(2,3)4(6)7;1-2/h29,38-41,59,78H,1-28,30-37H2,(H2,52,67)(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H,72,73);1-3H3,(H,6,7);2H,1H3/t38?,39?,40?,41-;;/m0../s1
InChIKeyULBYIDUEZHMZST-NDVKCUQZSA-N
XLogP2.07
TPSA453.14 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds55
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.56
LogP ≤ 52.07
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[2-[2-[2-[2-[2-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]propoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(nonadec-18-enoylamino)-5-oxopentanoic acid;ethene;propan-2-ol
CID 162681366
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
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
ethane;2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid;16-oxohexadecanoic acid
CID 168992297
16-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[[6-oxo-6-sulfanyl-5-(sulfanylamino)hexyl]amino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
CID 162681395
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 177209274
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-[[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
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol?
The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol (CID 144733371) is 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol.
What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol?
The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol is CC(C)(C)C(=O)O.CO.NC(=O)C(CCCCNC(=O)CCC(NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC=O)C(=O)O)C(=O)O)C(=O)O)NS.
What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol?
The InChIKey is ULBYIDUEZHMZST-NDVKCUQZSA-N. The full InChI is InChI=1S/C51H90N8O18S.C5H10O2.CH4O/c52-48(67)38(59-78)18-15-16-26-53-42(61)23-20-40(50(70)71)57-45(64)25-22-41(51(72)73)58-47(66)37-77-35-33-75-31-28-55-46(65)36-76-34-32-74-30-27-54-43(62)24-21-39(49(68)69)56-44(63)19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17-29-60;1-5(2,3)4(6)7;1-2/h29,38-41,59,78H,1-28,30-37H2,(H2,52,67)(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,66)(H,68,69)(H,70,71)(H,72,73);1-3H3,(H,6,7);2H,1H3/t38?,39?,40?,41-;;/m0../s1.
What are the key properties of 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol?
5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol has a molecular weight of 1269.56 g/mol, XLogP of 2.07, 55 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-[[6-amino-6-oxo-5-(sulfanylamino)hexyl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(18-oxooctadecanoylamino)pentanoic acid;2,2-dimethylpropanoic acid;methanol is sourced from PubChem (CID 144733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).