6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid

C51H65N3O10 — CID 159510512

IUPAC6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCC(C)(C)c1ccc(Oc2cccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)CNC(=O)c3cccc(Oc4ccc(C(C)(C)CC)cc4)c3)C(=O)O)c2)cc1
InChIInChI=1S/C51H65N3O10/c1-7-50(3,4)38-20-24-41(25-21-38)63-43-17-11-14-36(32-43)47(57)52-28-10-9-19-45(49(59)60)54-46(56)35-62-31-30-61-29-13-16-40(55)34-53-48(58)37-15-12-18-44(33-37)64-42-26-22-39(23-27-42)51(5,6)8-2/h11-12,14-15,17-18,20-27,32-33,45H,7-10,13,16,19,28-31,34-35H2,1-6H3,(H,52,57)(H,53,58)(H,54,56)(H,59,60)
InChIKeyBZTFRHJMMNDNMK-UHFFFAOYSA-N
MW880.09 g/mol
LogP8.93
Rot. Bonds28

About 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid

6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 159510512) has the molecular formula C51H65N3O10 and a molecular weight of 880.09 g/mol. Its IUPAC name is 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid
PubChem CID159510512
Molecular FormulaC51H65N3O10
Molecular Weight880.09 g/mol
Exact Mass879.47
IUPAC Name6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCC(C)(C)c1ccc(Oc2cccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)CNC(=O)c3cccc(Oc4ccc(C(C)(C)CC)cc4)c3)C(=O)O)c2)cc1
InChIInChI=1S/C51H65N3O10/c1-7-50(3,4)38-20-24-41(25-21-38)63-43-17-11-14-36(32-43)47(57)52-28-10-9-19-45(49(59)60)54-46(56)35-62-31-30-61-29-13-16-40(55)34-53-48(58)37-15-12-18-44(33-37)64-42-26-22-39(23-27-42)51(5,6)8-2/h11-12,14-15,17-18,20-27,32-33,45H,7-10,13,16,19,28-31,34-35H2,1-6H3,(H,52,57)(H,53,58)(H,54,56)(H,59,60)
InChIKeyBZTFRHJMMNDNMK-UHFFFAOYSA-N
XLogP8.93
TPSA178.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.09
LogP ≤ 58.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
CID 162051829
2-[[2-[2-[5-[(2-amino-3,5-dimethylbenzoyl)amino]-4-oxopentoxy]ethoxy]acetyl]amino]-6-[[4-(3-methylsulfanyl-4a,5,6,6a,10a,11a-hexahydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carbonyl]amino]hexanoic acid;2-[4-[4-[[2-[[1-carboxy-5-[[2-[4-[4-(2-carboxyanilino)-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]pentyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid;6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid
CID 159510510
(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
N-[6-amino-6-oxo-5-[[2-[2-[4-oxo-5-[2-(4-oxopentoxy)ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl]-4-methylbenzamide
CID 162051218
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
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
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
(2S)-2-[[(2S)-2-[[2-[2-[2-[(4-tert-butylbenzoyl)amino]ethoxy]ethoxy]acetyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
CID 163403890
2-[[2-[[(2R)-2-[[2-[3-[2-[2-[2-[(4-carbamoylcyclohexanecarbonyl)amino]ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-ethylbenzoyl)amino]hexanoic acid
CID 138528898
4-[13-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(9S)-5-carboxy-9-(methylamino)-8-oxododecyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-10-oxotridecoxy]benzoic acid
CID 123194629
CID 58338987
CID 58338987

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid (CID 159510512) is 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid is CCC(C)(C)c1ccc(Oc2cccc(C(=O)NCCCCC(NC(=O)COCCOCCCC(=O)CNC(=O)c3cccc(Oc4ccc(C(C)(C)CC)cc4)c3)C(=O)O)c2)cc1.
What is the InChIKey of 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is BZTFRHJMMNDNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N3O10/c1-7-50(3,4)38-20-24-41(25-21-38)63-43-17-11-14-36(32-43)47(57)52-28-10-9-19-45(49(59)60)54-46(56)35-62-31-30-61-29-13-16-40(55)34-53-48(58)37-15-12-18-44(33-37)64-42-26-22-39(23-27-42)51(5,6)8-2/h11-12,14-15,17-18,20-27,32-33,45H,7-10,13,16,19,28-31,34-35H2,1-6H3,(H,52,57)(H,53,58)(H,54,56)(H,59,60).
What are the key properties of 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid?
6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 880.09 g/mol, XLogP of 8.93, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-2-[[2-[2-[5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]-4-oxopentoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 159510512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).