N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide

C54H94N6O4+2 — CID 102302103

IUPACN-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
SMILESCC(C)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C
InChIInChI=1S/C54H92N6O4/c1-47(2)51(57-49(61)37-27-19-13-7-11-17-23-31-41-59-43-33-25-34-44-59)53(63)55-39-29-21-15-9-5-6-10-16-22-30-40-56-54(64)52(48(3)4)58-50(62)38-28-20-14-8-12-18-24-32-42-60-45-35-26-36-46-60/h25-26,33-36,43-48,51-52H,5-24,27-32,37-42H2,1-4H3,(H2-2,55,56,57,58,61,62,63,64)/p+2/t51-,52-/m0/s1
InChIKeyTUVRKROUFNZWHU-XWQGWOARSA-P
MW891.38 g/mol
LogP10.40
Rot. Bonds41

About N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide

N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide (PubChem CID 102302103) has the molecular formula C54H94N6O4+2 and a molecular weight of 891.38 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
PubChem CID102302103
Molecular FormulaC54H94N6O4+2
Molecular Weight891.38 g/mol
Exact Mass890.73
IUPAC NameN-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
SMILESCC(C)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C
InChIInChI=1S/C54H92N6O4/c1-47(2)51(57-49(61)37-27-19-13-7-11-17-23-31-41-59-43-33-25-34-44-59)53(63)55-39-29-21-15-9-5-6-10-16-22-30-40-56-54(64)52(48(3)4)58-50(62)38-28-20-14-8-12-18-24-32-42-60-45-35-26-36-46-60/h25-26,33-36,43-48,51-52H,5-24,27-32,37-42H2,1-4H3,(H2-2,55,56,57,58,61,62,63,64)/p+2/t51-,52-/m0/s1
InChIKeyTUVRKROUFNZWHU-XWQGWOARSA-P
XLogP10.40
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.38
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-3-methyl-1-(octadecylamino)-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide
CID 132839555
N-(2-methylpropyl)-6-pyridin-1-ium-1-ylhexanamide
CID 67882668
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
3-methyl-2-(3-pyridin-1-ium-1-ylpropanoylamino)butanoic acid bromide
CID 82033893
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
11-pyridin-1-ium-1-ylundecan-2-yl (2S)-6-(dodecanoylamino)-2-(hexanoylamino)hexanoate
CID 101258188
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S)-2-(4-azidobutanoylamino)-N-[6-[[(2S)-2-(4-azidobutanoylamino)-3-methylbutanoyl]amino]hexyl]-3-methylbutanamide
CID 132577374
4-[[6-[[3-methyl-1-oxo-1-(2-oxoethylamino)butan-2-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
CID 167245096

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?
The IUPAC name of N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide (CID 102302103) is N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide is CC(C)[C@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H](NC(=O)CCCCCCCCCC[n+]1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?
The InChIKey is TUVRKROUFNZWHU-XWQGWOARSA-P. The full InChI is InChI=1S/C54H92N6O4/c1-47(2)51(57-49(61)37-27-19-13-7-11-17-23-31-41-59-43-33-25-34-44-59)53(63)55-39-29-21-15-9-5-6-10-16-22-30-40-56-54(64)52(48(3)4)58-50(62)38-28-20-14-8-12-18-24-32-42-60-45-35-26-36-46-60/h25-26,33-36,43-48,51-52H,5-24,27-32,37-42H2,1-4H3,(H2-2,55,56,57,58,61,62,63,64)/p+2/t51-,52-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide?
N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide has a molecular weight of 891.38 g/mol, XLogP of 10.40, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[12-[[(2S)-3-methyl-2-(11-pyridin-1-ium-1-ylundecanoylamino)butanoyl]amino]dodecylamino]-1-oxobutan-2-yl]-11-pyridin-1-ium-1-ylundecanamide is sourced from PubChem (CID 102302103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).