[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate

C36H57N3O34 — CID 167544526

IUPAC[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate
SMILESCOOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C)CC(=O)CCN
InChIInChI=1S/C36H57N3O34/c1-25(2)31(33(44)18-28(7-6-16-39-35(38)46)32(43)17-26-10-12-27(21-40)13-11-26)19-29(41)8-5-9-34(45)49-22-36(20-30(42)14-15-37,23-50-54-58-62-66-70-72-68-64-60-56-52-47-3)24-51-55-59-63-67-71-73-69-65-61-57-53-48-4/h10-13,25,28,31,40H,5-9,14-24,37H2,1-4H3,(H3,38,39,46)
InChIKeyZTEIIXBPFKWWJY-UHFFFAOYSA-N
MW1075.84 g/mol
LogP1.20
Rot. Bonds52

About [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate

[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate (PubChem CID 167544526) has the molecular formula C36H57N3O34 and a molecular weight of 1075.84 g/mol. Its IUPAC name is [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate.

Molecular Properties

Compound Name[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate
PubChem CID167544526
Molecular FormulaC36H57N3O34
Molecular Weight1075.84 g/mol
Exact Mass1075.28
IUPAC Name[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate
SMILESCOOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C)CC(=O)CCN
InChIInChI=1S/C36H57N3O34/c1-25(2)31(33(44)18-28(7-6-16-39-35(38)46)32(43)17-26-10-12-27(21-40)13-11-26)19-29(41)8-5-9-34(45)49-22-36(20-30(42)14-15-37,23-50-54-58-62-66-70-72-68-64-60-56-52-47-3)24-51-55-59-63-67-71-73-69-65-61-57-53-48-4/h10-13,25,28,31,40H,5-9,14-24,37H2,1-4H3,(H3,38,39,46)
InChIKeyZTEIIXBPFKWWJY-UHFFFAOYSA-N
XLogP1.20
TPSA435.93 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.84
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[10-(2,5-dioxopyrrol-1-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxodecyl] 13-(carbamoylamino)-10-[2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate;ethene
CID 167682304
[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate
CID 167633288
[4-[(3S,6R)-3-[3-(carbamoylamino)propyl]-10-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,5,8-trioxo-6-propan-2-yldecyl]phenyl]methyl 2,2-dimethylpropanoate
CID 161269842
[4-[(3S)-6-(carbamoylamino)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-ylhexanoyl]amino]hexyl]phenyl]methyl deuterioformate
CID 148717056
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(2S)-N-[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanamide
CID 58473134
[4-(hydroxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoate
CID 176651940
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789

Frequently Asked Questions

What is the IUPAC name of [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate?
The IUPAC name of [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate (CID 167544526) is [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate.
What is the SMILES notation for [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate?
The canonical SMILES for [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate is COOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(CO)cc1)C(C)C)CC(=O)CCN.
What is the InChIKey of [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate?
The InChIKey is ZTEIIXBPFKWWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N3O34/c1-25(2)31(33(44)18-28(7-6-16-39-35(38)46)32(43)17-26-10-12-27(21-40)13-11-26)19-29(41)8-5-9-34(45)49-22-36(20-30(42)14-15-37,23-50-54-58-62-66-70-72-68-64-60-56-52-47-3)24-51-55-59-63-67-71-73-69-65-61-57-53-48-4/h10-13,25,28,31,40H,5-9,14-24,37H2,1-4H3,(H3,38,39,46).
What are the key properties of [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate?
[6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate has a molecular weight of 1075.84 g/mol, XLogP of 1.20, 52 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4-oxohexyl] 13-(carbamoylamino)-10-[2-[4-(hydroxymethyl)phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate is sourced from PubChem (CID 167544526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).