[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

C99H162N4O41 — CID 167682304

IUPAC[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
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.COOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C)CC(=O)CCCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C51H66N4O41.24C2H4/c1-34(2)43(45(60)27-37(8-7-24-53-49(52)64)44(59)26-35-13-15-36(16-14-35)30-70-50(65)74-42-19-17-38(18-20-42)55(66)67)28-40(57)10-6-12-48(63)71-31-51(32-72-77-81-85-89-93-95-91-87-83-79-75-68-3,33-73-78-82-86-90-94-96-92-88-84-80-76-69-4)29-41(58)11-5-9-39(56)23-25-54-46(61)21-22-47(54)62;24*1-2/h13-22,34,37,43H,5-12,23-33H2,1-4H3,(H3,52,53,64);24*1-2H2
InChIKeyVSGSPSQYTPJVKJ-UHFFFAOYSA-N
MW2064.37 g/mol
LogP23.29
Rot. Bonds60

About [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

[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 (PubChem CID 167682304) has the molecular formula C99H162N4O41 and a molecular weight of 2064.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167682304
Molecular FormulaC99H162N4O41
Molecular Weight2064.37 g/mol
Exact Mass2063.07
IUPAC Name[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
SMILESC=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.COOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C)CC(=O)CCCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C51H66N4O41.24C2H4/c1-34(2)43(45(60)27-37(8-7-24-53-49(52)64)44(59)26-35-13-15-36(16-14-35)30-70-50(65)74-42-19-17-38(18-20-42)55(66)67)28-40(57)10-6-12-48(63)71-31-51(32-72-77-81-85-89-93-95-91-87-83-79-75-68-3,33-73-78-82-86-90-94-96-92-88-84-80-76-69-4)29-41(58)11-5-9-39(56)23-25-54-46(61)21-22-47(54)62;24*1-2/h13-22,34,37,43H,5-12,23-33H2,1-4H3,(H3,52,53,64);24*1-2H2
InChIKeyVSGSPSQYTPJVKJ-UHFFFAOYSA-N
XLogP23.29
TPSA522.80 Ų
H-Bond Donors2
H-Bond Acceptors41
Rotatable Bonds60
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.37
LogP ≤ 523.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157277344
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157273647
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-propylcarbamate
CID 161295303
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118265178
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154724812
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 176800025
tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
CID 175647845
[4-[4-[[(2S)-5-(carbamoylamino)-2-[[2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]butanoylamino]phenyl]methyl (4-nitrophenyl) carbonate
CID 130252129

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.C=C.COOOOOOOOOOOOOCC(COOOOOOOOOOOOOC)(COC(=O)CCCC(=O)CC(C(=O)CC(CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C)CC(=O)CCCC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [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?
The InChIKey is VSGSPSQYTPJVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N4O41.24C2H4/c1-34(2)43(45(60)27-37(8-7-24-53-49(52)64)44(59)26-35-13-15-36(16-14-35)30-70-50(65)74-42-19-17-38(18-20-42)55(66)67)28-40(57)10-6-12-48(63)71-31-51(32-72-77-81-85-89-93-95-91-87-83-79-75-68-3,33-73-78-82-86-90-94-96-92-88-84-80-76-69-4)29-41(58)11-5-9-39(56)23-25-54-46(61)21-22-47(54)62;24*1-2/h13-22,34,37,43H,5-12,23-33H2,1-4H3,(H3,52,53,64);24*1-2H2.
What are the key properties of [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?
[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 has a molecular weight of 2064.37 g/mol, XLogP of 23.29, 60 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167682304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).