methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide

C22H48N6O3 — CID 170598010

IUPACmethanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
SMILESCCCCCC(NC(=O)C(CCCCNC)NC(=O)C(CCCC)NC)C(N)=O.CN
InChIInChI=1S/C21H43N5O3.CH5N/c1-5-7-9-13-16(19(22)27)25-21(29)18(14-10-11-15-23-3)26-20(28)17(24-4)12-8-6-2;1-2/h16-18,23-24H,5-15H2,1-4H3,(H2,22,27)(H,25,29)(H,26,28);2H2,1H3
InChIKeyVCKLJBIVHFIYQM-UHFFFAOYSA-N
MW444.67 g/mol
LogP0.76
Rot. Bonds18

About methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide

methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide (PubChem CID 170598010) has the molecular formula C22H48N6O3 and a molecular weight of 444.67 g/mol. Its IUPAC name is methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide.

Molecular Properties

Compound Namemethanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
PubChem CID170598010
Molecular FormulaC22H48N6O3
Molecular Weight444.67 g/mol
Exact Mass444.38
IUPAC Namemethanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide
SMILESCCCCCC(NC(=O)C(CCCCNC)NC(=O)C(CCCC)NC)C(N)=O.CN
InChIInChI=1S/C21H43N5O3.CH5N/c1-5-7-9-13-16(19(22)27)25-21(29)18(14-10-11-15-23-3)26-20(28)17(24-4)12-8-6-2;1-2/h16-18,23-24H,5-15H2,1-4H3,(H2,22,27)(H,25,29)(H,26,28);2H2,1H3
InChIKeyVCKLJBIVHFIYQM-UHFFFAOYSA-N
XLogP0.76
TPSA151.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide with MolForge

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Related Compounds

(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777
2-[2,6-bis(methylamino)hexanoylamino]hexanoic acid;ethane
CID 142905874
2,6-bis(methylamino)-N-[6-(methylamino)-1-[[6-(methylamino)-1-oxo-1-(2-oxooctan-4-ylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 170598016
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
(2S)-N-[(5S)-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-[[3-(ethylamino)-3-oxopropyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide
CID 89221767
N-[5-(methylamino)-6-[[2-methyl-8-(methylamino)-3-oxooctan-4-yl]amino]-6-oxohexyl]heptanamide
CID 166897489
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389

Frequently Asked Questions

What is the IUPAC name of methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide?
The IUPAC name of methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide (CID 170598010) is methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide.
What is the SMILES notation for methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide?
The canonical SMILES for methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide is CCCCCC(NC(=O)C(CCCCNC)NC(=O)C(CCCC)NC)C(N)=O.CN.
What is the InChIKey of methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide?
The InChIKey is VCKLJBIVHFIYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O3.CH5N/c1-5-7-9-13-16(19(22)27)25-21(29)18(14-10-11-15-23-3)26-20(28)17(24-4)12-8-6-2;1-2/h16-18,23-24H,5-15H2,1-4H3,(H2,22,27)(H,25,29)(H,26,28);2H2,1H3.
What are the key properties of methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide?
methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide has a molecular weight of 444.67 g/mol, XLogP of 0.76, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;2-[[6-(methylamino)-2-[2-(methylamino)hexanoylamino]hexanoyl]amino]heptanamide is sourced from PubChem (CID 170598010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).