N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide

C27H54N6O4 — CID 154986376

IUPACN-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
SMILESCCC(C)(C)NC(=O)CCC(O)C(O)C(=O)NCC/N=C(/N)CCCCCC/C(N)=N/CCC(C)(C)C
InChIInChI=1S/C27H54N6O4/c1-7-27(5,6)33-23(35)15-14-20(34)24(36)25(37)32-19-18-31-22(29)13-11-9-8-10-12-21(28)30-17-16-26(2,3)4/h20,24,34,36H,7-19H2,1-6H3,(H2,28,30)(H2,29,31)(H,32,37)(H,33,35)
InChIKeyLASHUPQGYLEXOK-UHFFFAOYSA-N
MW526.77 g/mol
LogP2.40
Rot. Bonds19

About N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide

N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide (PubChem CID 154986376) has the molecular formula C27H54N6O4 and a molecular weight of 526.77 g/mol. Its IUPAC name is N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide.

Molecular Properties

Compound NameN-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
PubChem CID154986376
Molecular FormulaC27H54N6O4
Molecular Weight526.77 g/mol
Exact Mass526.42
IUPAC NameN-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
SMILESCCC(C)(C)NC(=O)CCC(O)C(O)C(=O)NCC/N=C(/N)CCCCCC/C(N)=N/CCC(C)(C)C
InChIInChI=1S/C27H54N6O4/c1-7-27(5,6)33-23(35)15-14-20(34)24(36)25(37)32-19-18-31-22(29)13-11-9-8-10-12-21(28)30-17-16-26(2,3)4/h20,24,34,36H,7-19H2,1-6H3,(H2,28,30)(H2,29,31)(H,32,37)(H,33,35)
InChIKeyLASHUPQGYLEXOK-UHFFFAOYSA-N
XLogP2.40
TPSA175.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
CID 154986347
(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
CID 90382243
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide
CID 147447043
(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 164711241
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 90382683
N-[6-(carbamoylamino)-2-oxohexan-3-yl]-2-(methylamino)-N'-(2-methylbutan-2-yl)pentanediamide
CID 171843661
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
(2S)-5-amino-2-methyl-N-(2-methylbutan-2-yl)pentanamide
CID 143373195
4-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 79204830
7-amino-N-(5,5-dimethylhexan-2-yl)heptanamide
CID 119796530
tert-butyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-6-(2-methylbutan-2-ylamino)-1,6-dioxohexan-3-yl]carbamate
CID 166937100
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
CID 159321706

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?
The IUPAC name of N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide (CID 154986376) is N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide.
What is the SMILES notation for N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?
The canonical SMILES for N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide is CCC(C)(C)NC(=O)CCC(O)C(O)C(=O)NCC/N=C(/N)CCCCCC/C(N)=N/CCC(C)(C)C.
What is the InChIKey of N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?
The InChIKey is LASHUPQGYLEXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N6O4/c1-7-27(5,6)33-23(35)15-14-20(34)24(36)25(37)32-19-18-31-22(29)13-11-9-8-10-12-21(28)30-17-16-26(2,3)4/h20,24,34,36H,7-19H2,1-6H3,(H2,28,30)(H2,29,31)(H,32,37)(H,33,35).
What are the key properties of N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide?
N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide has a molecular weight of 526.77 g/mol, XLogP of 2.40, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide is sourced from PubChem (CID 154986376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).