[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C55H87N9O17 — CID 164776671

IUPAC[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nn2)cc1
InChIInChI=1S/C55H87N9O17/c1-55(2,3)54(71)81-39-43-9-13-45(14-10-43)59-53(70)47(6-4-5-17-56)60-49(66)41-80-40-48(65)57-18-20-72-22-24-74-26-28-76-30-32-78-34-35-79-33-31-77-29-27-75-25-23-73-21-19-63-38-46(61-62-63)36-58-52(69)44-11-7-42(8-12-44)37-64-50(67)15-16-51(64)68/h9-10,13-16,38,42,44,47H,4-8,11-12,17-37,39-41,56H2,1-3H3,(H,57,65)(H,58,69)(H,59,70)(H,60,66)
InChIKeyYKIKYHFMSRZAEU-UHFFFAOYSA-N
MW1146.35 g/mol
LogP1.23
Rot. Bonds45

About [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 164776671) has the molecular formula C55H87N9O17 and a molecular weight of 1146.35 g/mol. Its IUPAC name is [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
PubChem CID164776671
Molecular FormulaC55H87N9O17
Molecular Weight1146.35 g/mol
Exact Mass1145.62
IUPAC Name[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nn2)cc1
InChIInChI=1S/C55H87N9O17/c1-55(2,3)54(71)81-39-43-9-13-45(14-10-43)59-53(70)47(6-4-5-17-56)60-49(66)41-80-40-48(65)57-18-20-72-22-24-74-26-28-76-30-32-78-34-35-79-33-31-77-29-27-75-25-23-73-21-19-63-38-46(61-62-63)36-58-52(69)44-11-7-42(8-12-44)37-64-50(67)15-16-51(64)68/h9-10,13-16,38,42,44,47H,4-8,11-12,17-37,39-41,56H2,1-3H3,(H,57,65)(H,58,69)(H,59,70)(H,60,66)
InChIKeyYKIKYHFMSRZAEU-UHFFFAOYSA-N
XLogP1.23
TPSA319.88 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds45
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.35
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate
CID 166929357
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
CID 170144631
[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate;bis(2,2-dichloroacetic acid)
CID 170795503
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[2-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 171666487
4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-[2-[[2-[2-oxo-2-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]acetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide;1,4-xylene
CID 90844710
3-tert-butyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-1-carboxamide;1-[13-(3-tert-butylpyrrolidin-1-yl)-6,13-dioxotridecyl]pyrrole-2,5-dione;1-(3-tert-butylpyrrolidin-1-yl)-8-[4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexyl]octane-1,8-dione;1-[2-[2-[2-[2-[3-(3-tert-butylpyrrolidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylidenepyrrol-2-one;1-[[1-[2-[2-[2-[2-[3-(3-tert-butylpyrrolidin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-5-methylidenepyrrol-2-one;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 3-tert-butylpyrrolidine-1-carboxylate
CID 162164208
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 167379837
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 176753661
[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane
CID 177366593
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[4-[(tert-butylamino)methyl]triazol-1-yl]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-19-ethyl-7-hydroxy-8-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-14,18-dioxo-16,17-dioxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
CID 177273800
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-1-hydroxy-3-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138645439
N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide
CID 163415816

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 164776671) is [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)nn2)cc1.
What is the InChIKey of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is YKIKYHFMSRZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H87N9O17/c1-55(2,3)54(71)81-39-43-9-13-45(14-10-43)59-53(70)47(6-4-5-17-56)60-49(66)41-80-40-48(65)57-18-20-72-22-24-74-26-28-76-30-32-78-34-35-79-33-31-77-29-27-75-25-23-73-21-19-63-38-46(61-62-63)36-58-52(69)44-11-7-42(8-12-44)37-64-50(67)15-16-51(64)68/h9-10,13-16,38,42,44,47H,4-8,11-12,17-37,39-41,56H2,1-3H3,(H,57,65)(H,58,69)(H,59,70)(H,60,66).
What are the key properties of [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?
[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1146.35 g/mol, XLogP of 1.23, 45 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).