21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid

C49H85N5O13 — CID 160932539

IUPAC21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CCCC(=O)O
InChIInChI=1S/C49H85N5O13/c50-43(35-41-36-51-39-54-41)45(57)26-25-40(44(56)22-17-24-49(62)63)19-15-16-27-52-46(58)37-67-34-32-65-30-28-53-47(59)38-66-33-31-64-29-18-21-42(55)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-23-48(60)61/h36,39-40,43H,1-35,37-38,50H2,(H,51,54)(H,52,58)(H,53,59)(H,60,61)(H,62,63)/t40?,43-/m0/s1
InChIKeySTLILVTWUPLNHJ-IYLNXLRVSA-N
MW952.24 g/mol
LogP6.21
Rot. Bonds50

About 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid

21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid (PubChem CID 160932539) has the molecular formula C49H85N5O13 and a molecular weight of 952.24 g/mol. Its IUPAC name is 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid.

Molecular Properties

Compound Name21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
PubChem CID160932539
Molecular FormulaC49H85N5O13
Molecular Weight952.24 g/mol
Exact Mass951.61
IUPAC Name21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CCCC(=O)O
InChIInChI=1S/C49H85N5O13/c50-43(35-41-36-51-39-54-41)45(57)26-25-40(44(56)22-17-24-49(62)63)19-15-16-27-52-46(58)37-67-34-32-65-30-28-53-47(59)38-66-33-31-64-29-18-21-42(55)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-23-48(60)61/h36,39-40,43H,1-35,37-38,50H2,(H,51,54)(H,52,58)(H,53,59)(H,60,61)(H,62,63)/t40?,43-/m0/s1
InChIKeySTLILVTWUPLNHJ-IYLNXLRVSA-N
XLogP6.21
TPSA275.63 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500952.24
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid with MolForge

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Related Compounds

N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 159718066
N-[(5R)-5-[(4S)-4-amino-5-(1H-imidazol-5-yl)-3-oxopentyl]-6,10-dioxoundecyl]-2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
CID 160779940
21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid
CID 158801641
21-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid
CID 158740680
(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-[2-[2-[[2-[2-(4-oxoheptoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]nonanoic acid;18-[[(1S)-1-carboxyethyl]amino]-18-oxooctadecanoic acid
CID 158425340
(2R)-2-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-8-oxo-9-[2-[2-[[2-[2-(4-oxohenicosoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanoic acid;molecular hydrogen
CID 159926264
14-[[(1S)-7-[2-[2-[2-[2-[5-[2-[2-[[(5S)-5-[[(2R,9S)-9-amino-2-[4-[[2-[2-[2-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(13-carboxytridecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-10-(1H-imidazol-5-yl)-6,6-dimethyl-5,8-dioxodecanoyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158686538
(2S)-8-[2-[2-[2-[2-[2-[[(5R,12S)-5-acetyl-12-amino-13-(1H-imidazol-5-yl)-9,9-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 159747739
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S,9S,10R)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-9-carbamoyl-10-hydroxy-6-oxoundecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 159098876
(2R,8S)-8-amino-9-(1H-imidazol-5-yl)-5,5-dimethyl-4,7-dioxo-2-[4-[[2-[2-(4-oxotricosoxy)ethoxy]acetyl]amino]butyl]nonanamide
CID 91444733
N-[(5R,11S)-11-amino-12-(1H-imidazol-5-yl)-8,8-dimethyl-7,10-dioxo-5-(4-oxopentanoyl)dodecyl]-2-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetamide
CID 159710905
18-[[(1S)-7-[2-[2-[2-[2-[(4R)-7-[[(1S)-4-[[(5S,9S,10R)-9-acetyl-5-ethyl-10-hydroxy-6-oxoundecyl]amino]-1-carboxy-4-oxobutyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethylheptane-2,5-dione
CID 157359880

Frequently Asked Questions

What is the IUPAC name of 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid?
The IUPAC name of 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid (CID 160932539) is 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid.
What is the SMILES notation for 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid?
The canonical SMILES for 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid is N[C@@H](Cc1cnc[nH]1)C(=O)CCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CCCC(=O)O.
What is the InChIKey of 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid?
The InChIKey is STLILVTWUPLNHJ-IYLNXLRVSA-N. The full InChI is InChI=1S/C49H85N5O13/c50-43(35-41-36-51-39-54-41)45(57)26-25-40(44(56)22-17-24-49(62)63)19-15-16-27-52-46(58)37-67-34-32-65-30-28-53-47(59)38-66-33-31-64-29-18-21-42(55)20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-23-48(60)61/h36,39-40,43H,1-35,37-38,50H2,(H,51,54)(H,52,58)(H,53,59)(H,60,61)(H,62,63)/t40?,43-/m0/s1.
What are the key properties of 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid?
21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid has a molecular weight of 952.24 g/mol, XLogP of 6.21, 50 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[2-[2-[2-[2-[2-[[(5R,9S)-9-amino-5-(4-carboxybutanoyl)-10-(1H-imidazol-5-yl)-8-oxodecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid is sourced from PubChem (CID 160932539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).