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

C52H92N6O14 — CID 158740680

IUPAC21-[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
SMILESCC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)NCC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C52H92N6O14/c1-43(59)48(57-38-49(62)47(53)36-44-37-54-42-58-44)23-16-17-25-55-50(63)40-71-34-31-68-28-19-22-46(61)39-70-33-32-69-29-26-56-51(64)41-72-35-30-67-27-18-21-45(60)20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-52(65)66/h37,42,47-48,57H,2-36,38-41,53H2,1H3,(H,54,58)(H,55,63)(H,56,64)(H,65,66)/t47-,48-/m0/s1
InChIKeyIMGHPCCLKUNBFC-CRKOEVGVSA-N
MW1025.34 g/mol
LogP4.92
Rot. Bonds55

About 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

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 (PubChem CID 158740680) has the molecular formula C52H92N6O14 and a molecular weight of 1025.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-[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
PubChem CID158740680
Molecular FormulaC52H92N6O14
Molecular Weight1025.34 g/mol
Exact Mass1024.67
IUPAC Name21-[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
SMILESCC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)NCC(=O)[C@@H](N)Cc1cnc[nH]1
InChIInChI=1S/C52H92N6O14/c1-43(59)48(57-38-49(62)47(53)36-44-37-54-42-58-44)23-16-17-25-55-50(63)40-71-34-31-68-28-19-22-46(61)39-70-33-32-69-29-26-56-51(64)41-72-35-30-67-27-18-21-45(60)20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-52(65)66/h37,42,47-48,57H,2-36,38-41,53H2,1H3,(H,54,58)(H,55,63)(H,56,64)(H,65,66)/t47-,48-/m0/s1
InChIKeyIMGHPCCLKUNBFC-CRKOEVGVSA-N
XLogP4.92
TPSA285.89 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds55
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.34
LogP ≤ 54.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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-[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
(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
(2R,7S)-2-[3-[[(5S)-5-[[3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 158616976
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]amino]-7-hydroxy-6-oxoheptyl]amino]-3-oxopropyl]-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxooctanedioic acid
CID 147024267
(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
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
(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
20-[[4-[[(1S)-4-[2-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-[[(6S)-6-amino-7-(1H-imidazol-5-yl)-3,3-dimethyl-2,5-dioxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 153066781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)NCC(=O)[C@@H](N)Cc1cnc[nH]1.
What is the InChIKey of 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?
The InChIKey is IMGHPCCLKUNBFC-CRKOEVGVSA-N. The full InChI is InChI=1S/C52H92N6O14/c1-43(59)48(57-38-49(62)47(53)36-44-37-54-42-58-44)23-16-17-25-55-50(63)40-71-34-31-68-28-19-22-46(61)39-70-33-32-69-29-26-56-51(64)41-72-35-30-67-27-18-21-45(60)20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-24-52(65)66/h37,42,47-48,57H,2-36,38-41,53H2,1H3,(H,54,58)(H,55,63)(H,56,64)(H,65,66)/t47-,48-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1025.34 g/mol, XLogP of 4.92, 55 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158740680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).