3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C43H51FN7O8+ — CID 174083852

IUPAC3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(C4=CCCC=C4)c[n+]3C2=O)cc1F
InChIInChI=1S/C43H50FN7O8/c1-27(47-38(53)25-46-42(57)34(24-39(54)55)48-28(2)52)41(56)45-19-11-3-4-12-20-59-37-18-17-30(21-32(37)44)23-35-43(58)51-26-36(31-15-9-6-10-16-31)49-33(40(51)50-35)22-29-13-7-5-8-14-29/h5,7-9,13-18,21,26-27,34-35H,3-4,6,10-12,19-20,22-25H2,1-2H3,(H5,45,46,47,48,52,53,54,55,56,57)/p+1
InChIKeyUEZCXDWABPDNMQ-UHFFFAOYSA-O
MW812.92 g/mol
LogP3.17
Rot. Bonds21

About 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 174083852) has the molecular formula C43H51FN7O8+ and a molecular weight of 812.92 g/mol. Its IUPAC name is 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID174083852
Molecular FormulaC43H51FN7O8+
Molecular Weight812.92 g/mol
Exact Mass812.38
IUPAC Name3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(C4=CCCC=C4)c[n+]3C2=O)cc1F
InChIInChI=1S/C43H50FN7O8/c1-27(47-38(53)25-46-42(57)34(24-39(54)55)48-28(2)52)41(56)45-19-11-3-4-12-20-59-37-18-17-30(21-32(37)44)23-35-43(58)51-26-36(31-15-9-6-10-16-31)49-33(40(51)50-35)22-29-13-7-5-8-14-29/h5,7-9,13-18,21,26-27,34-35H,3-4,6,10-12,19-20,22-25H2,1-2H3,(H5,45,46,47,48,52,53,54,55,56,57)/p+1
InChIKeyUEZCXDWABPDNMQ-UHFFFAOYSA-O
XLogP3.17
TPSA208.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2,8-dibenzyl-6-cyclohexa-1,5-dien-1-yl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 174045059
N-[8-[4-[[8-benzyl-6-(4-hydroxyphenyl)-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl]methyl]-2-fluorophenoxy]octyl]-N'-(2,3-dibenzylcycloocten-1-yl)butanediamide
CID 175903251
6-[4-[(8-benzyl-3-oxo-6-phenyl-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-chlorophenoxy]hexanoic acid
CID 154024306
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide
CID 137283505
N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-chlorophenoxy]hexyl]acetamide;N-[6-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]hexyl]acetamide;N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]acetamide
CID 162220722
8-benzyl-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-3-one
CID 136611625
tert-butyl N-[8-[4-[(8-benzyl-3-hydroxy-6-phenylimidazo[1,2-a]pyrazin-2-yl)methyl]-2-fluorophenoxy]octyl]carbamate
CID 137283519
(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]propanoyl]amino]acetyl]amino]-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 22810695
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
4-[[1-[[3-[4-(2-hydroperoxyethoxy)-3-(hydroperoxymethyl)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 22084035
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
2-[[2-[[2-[[2-[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid;azane
CID 171340974

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 174083852) is 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)NCCCCCCOc1ccc(CC2Nc3c(Cc4ccccc4)nc(C4=CCCC=C4)c[n+]3C2=O)cc1F.
What is the InChIKey of 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is UEZCXDWABPDNMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H50FN7O8/c1-27(47-38(53)25-46-42(57)34(24-39(54)55)48-28(2)52)41(56)45-19-11-3-4-12-20-59-37-18-17-30(21-32(37)44)23-35-43(58)51-26-36(31-15-9-6-10-16-31)49-33(40(51)50-35)22-29-13-7-5-8-14-29/h5,7-9,13-18,21,26-27,34-35H,3-4,6,10-12,19-20,22-25H2,1-2H3,(H5,45,46,47,48,52,53,54,55,56,57)/p+1.
What are the key properties of 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?
3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 812.92 g/mol, XLogP of 3.17, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[[2-[[1-[6-[4-[(8-benzyl-6-cyclohexa-1,5-dien-1-yl-3-oxo-1,2-dihydroimidazo[1,2-a]pyrazin-4-ium-2-yl)methyl]-2-fluorophenoxy]hexylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).