2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide

C48H94N6O6 — CID 159407083

IUPAC2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide
SMILESCCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C.CCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C
InChIInChI=1S/2C24H47N3O3/c2*1-6-9-12-15-19(25)23(29)27-21(17-14-11-8-3)24(30)26-20(16-13-10-7-2)22(28)18(4)5/h2*18-21H,6-17,25H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyLOCDXSBJJOCXQM-UHFFFAOYSA-N
MW851.32 g/mol
LogP8.50
Rot. Bonds36

About 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide

2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide (PubChem CID 159407083) has the molecular formula C48H94N6O6 and a molecular weight of 851.32 g/mol. Its IUPAC name is 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide.

Molecular Properties

Compound Name2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide
PubChem CID159407083
Molecular FormulaC48H94N6O6
Molecular Weight851.32 g/mol
Exact Mass850.72
IUPAC Name2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide
SMILESCCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C.CCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C
InChIInChI=1S/2C24H47N3O3/c2*1-6-9-12-15-19(25)23(29)27-21(17-14-11-8-3)24(30)26-20(16-13-10-7-2)22(28)18(4)5/h2*18-21H,6-17,25H2,1-5H3,(H,26,30)(H,27,29)
InChIKeyLOCDXSBJJOCXQM-UHFFFAOYSA-N
XLogP8.50
TPSA202.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.32
LogP ≤ 58.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide with MolForge

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Related Compounds

2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(4S)-4-amino-2-methylnonan-3-one
CID 89254495
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-6-amino-2-[[4-amino-2-(2-aminohexanoylamino)butanoyl]amino]hexanoic acid
CID 24983240
(2S)-2-[[(2S)-2-aminoheptanoyl]amino]-3-hydroxybutanoic acid
CID 118409733
2-amino-N-methyltetradecanamide
CID 88912425
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 175827737

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide?
The IUPAC name of 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide (CID 159407083) is 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide.
What is the SMILES notation for 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide?
The canonical SMILES for 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide is CCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C.CCCCCC(N)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)C(C)C.
What is the InChIKey of 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide?
The InChIKey is LOCDXSBJJOCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H47N3O3/c2*1-6-9-12-15-19(25)23(29)27-21(17-14-11-8-3)24(30)26-20(16-13-10-7-2)22(28)18(4)5/h2*18-21H,6-17,25H2,1-5H3,(H,26,30)(H,27,29).
What are the key properties of 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide?
2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide has a molecular weight of 851.32 g/mol, XLogP of 8.50, 36 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[(2-methyl-3-oxononan-4-yl)amino]-1-oxoheptan-2-yl]heptanamide is sourced from PubChem (CID 159407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).