3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C45H64Br2N7O13+ — CID 163663297

IUPAC3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)C3C4CCC(O4)C3C(=O)O)CC2)cc1
InChIInChI=1S/C45H63Br2N7O13/c1-27(2)39(51-34(56)12-19-64-21-23-66-24-22-65-20-16-53-42(59)37(46)38(47)43(53)60)31(55)25-29(5-4-13-49-45(48)63)40(57)50-30-8-6-28(7-9-30)26-54(3)17-14-52(15-18-54)41(58)35-32-10-11-33(67-32)36(35)44(61)62/h6-9,27,29,32-33,35-36,39H,4-5,10-26H2,1-3H3,(H5-,48,49,50,51,56,57,61,62,63)/p+1/t29-,32?,33?,35?,36?,39+/m1/s1
InChIKeyAMMNTJCYEYHZSB-DVYIPCQISA-O
MW1070.85 g/mol
LogP2.27
Rot. Bonds27

About 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 163663297) has the molecular formula C45H64Br2N7O13+ and a molecular weight of 1070.85 g/mol. Its IUPAC name is 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID163663297
Molecular FormulaC45H64Br2N7O13+
Molecular Weight1070.85 g/mol
Exact Mass1068.29
IUPAC Name3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)C3C4CCC(O4)C3C(=O)O)CC2)cc1
InChIInChI=1S/C45H63Br2N7O13/c1-27(2)39(51-34(56)12-19-64-21-23-66-24-22-65-20-16-53-42(59)37(46)38(47)43(53)60)31(55)25-29(5-4-13-49-45(48)63)40(57)50-30-8-6-28(7-9-30)26-54(3)17-14-52(15-18-54)41(58)35-32-10-11-33(67-32)36(35)44(61)62/h6-9,27,29,32-33,35-36,39H,4-5,10-26H2,1-3H3,(H5-,48,49,50,51,56,57,61,62,63)/p+1/t29-,32?,33?,35?,36?,39+/m1/s1
InChIKeyAMMNTJCYEYHZSB-DVYIPCQISA-O
XLogP2.27
TPSA262.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.85
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167334841
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate
CID 165072089
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 158220614
[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158056526
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate;1-(6-deuterio-6-oxohexyl)pyrrolidine-2,5-dione
CID 161419808

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 163663297) is 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C(Br)=C(Br)C1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+]2(C)CCN(C(=O)C3C4CCC(O4)C3C(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AMMNTJCYEYHZSB-DVYIPCQISA-O. The full InChI is InChI=1S/C45H63Br2N7O13/c1-27(2)39(51-34(56)12-19-64-21-23-66-24-22-65-20-16-53-42(59)37(46)38(47)43(53)60)31(55)25-29(5-4-13-49-45(48)63)40(57)50-30-8-6-28(7-9-30)26-54(3)17-14-52(15-18-54)41(58)35-32-10-11-33(67-32)36(35)44(61)62/h6-9,27,29,32-33,35-36,39H,4-5,10-26H2,1-3H3,(H5-,48,49,50,51,56,57,61,62,63)/p+1/t29-,32?,33?,35?,36?,39+/m1/s1.
What are the key properties of 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 1070.85 g/mol, XLogP of 2.27, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 163663297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).