19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid

C46H78N4O11 — CID 58427356

IUPAC19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
SMILESCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C46H78N4O11/c1-2-28-48-39-26-24-38(25-27-39)46(57)49-29-16-15-22-42(45(47)56)50-43(53)37-61-35-33-59-31-18-21-41(52)36-60-34-32-58-30-17-20-40(51)19-13-11-9-7-5-3-4-6-8-10-12-14-23-44(54)55/h24-27,42,48H,2-23,28-37H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,54,55)/t42-/m0/s1
InChIKeyFUESFQHIIPTSHX-WBCKFURZSA-N
MW863.15 g/mol
LogP6.69
Rot. Bonds44

About 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid

19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid (PubChem CID 58427356) has the molecular formula C46H78N4O11 and a molecular weight of 863.15 g/mol. Its IUPAC name is 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid.

Molecular Properties

Compound Name19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
PubChem CID58427356
Molecular FormulaC46H78N4O11
Molecular Weight863.15 g/mol
Exact Mass862.57
IUPAC Name19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
SMILESCCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C46H78N4O11/c1-2-28-48-39-26-24-38(25-27-39)46(57)49-29-16-15-22-42(45(47)56)50-43(53)37-61-35-33-59-31-18-21-41(52)36-60-34-32-58-30-17-20-40(51)19-13-11-9-7-5-3-4-6-8-10-12-14-23-44(54)55/h24-27,42,48H,2-23,28-37H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,54,55)/t42-/m0/s1
InChIKeyFUESFQHIIPTSHX-WBCKFURZSA-N
XLogP6.69
TPSA221.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.15
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid with MolForge

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Related Compounds

N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
18-[[[[5-[2-[5-[2-[2-[[1-amino-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-2-oxopentyl]amino]-carboxymethyl]amino]-18-oxooctadecanoic acid
CID 159721360
N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
(2R)-2-[3-[2-[2-[(4R)-7-[[(1S)-7-[2-[2-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-3-oxopropyl]-4,10-dioxoundecanedioic acid
CID 157201963
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[5-(2-methoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid;4-[15-oxo-15-(propylamino)pentadecoxy]benzoic acid
CID 157268251
18-[[(2S)-1-amino-8-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-methoxycarbonylheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid
CID 163427736
8-[2-[2-[2-[2-[2-[(5-ethyl-6-oxoheptyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid;N-(5-methyl-6-oxoheptyl)-4-[(4-methyl-5-oxohexanoyl)amino]benzamide
CID 158687943
20-[[(3S,6R)-9-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-6-carboxy-4,9-dioxo-1-sulfononan-3-yl]amino]-20-oxoicosanoic acid;22-[[(2R,5R)-8-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-22-oxodocosanoic acid;22-[[(2R,5R)-6-[[(2S)-1-amino-6-[[4-(butylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-3,6-dioxo-1-sulfo-5-(sulfomethyl)hexan-2-yl]amino]-22-oxodocosanoic acid;(2R)-2-[3-[[(1S)-7-[2-[2-[[(1S)-5-[[4-(butylamino)benzoyl]amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 158688967
2-[[(4S)-4-carboxy-4-[[2-[2-[2-[[(4S)-4-carboxy-4-hydrazinylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 143937243
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045

Frequently Asked Questions

What is the IUPAC name of 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid?
The IUPAC name of 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid (CID 58427356) is 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid.
What is the SMILES notation for 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid?
The canonical SMILES for 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid is CCCNc1ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O)cc1.
What is the InChIKey of 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid?
The InChIKey is FUESFQHIIPTSHX-WBCKFURZSA-N. The full InChI is InChI=1S/C46H78N4O11/c1-2-28-48-39-26-24-38(25-27-39)46(57)49-29-16-15-22-42(45(47)56)50-43(53)37-61-35-33-59-31-18-21-41(52)36-60-34-32-58-30-17-20-40(51)19-13-11-9-7-5-3-4-6-8-10-12-14-23-44(54)55/h24-27,42,48H,2-23,28-37H2,1H3,(H2,47,56)(H,49,57)(H,50,53)(H,54,55)/t42-/m0/s1.
What are the key properties of 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid?
19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid has a molecular weight of 863.15 g/mol, XLogP of 6.69, 44 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid is sourced from PubChem (CID 58427356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).