N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide

C20H43N7O3 — CID 19043112

IUPACN-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
SMILESCC(N)CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCCN=C(N)N
InChIInChI=1S/C20H43N7O3/c1-16(21)10-15-24-11-8-9-13-26-19(30)17(28)18(29)25-12-6-4-2-3-5-7-14-27-20(22)23/h16-17,24,28H,2-15,21H2,1H3,(H,25,29)(H,26,30)(H4,22,23,27)
InChIKeyPDRCTRFSHJZCPA-UHFFFAOYSA-N
MW429.61 g/mol
LogP-0.70
Rot. Bonds19

About N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide (PubChem CID 19043112) has the molecular formula C20H43N7O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide.

Molecular Properties

Compound NameN-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
PubChem CID19043112
Molecular FormulaC20H43N7O3
Molecular Weight429.61 g/mol
Exact Mass429.34
IUPAC NameN-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
SMILESCC(N)CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCCN=C(N)N
InChIInChI=1S/C20H43N7O3/c1-16(21)10-15-24-11-8-9-13-26-19(30)17(28)18(29)25-12-6-4-2-3-5-7-14-27-20(22)23/h16-17,24,28H,2-15,21H2,1H3,(H,25,29)(H,26,30)(H4,22,23,27)
InChIKeyPDRCTRFSHJZCPA-UHFFFAOYSA-N
XLogP-0.70
TPSA180.88 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 5-0.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
CID 19043111
N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
CID 174425986
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
CID 174332535
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
(2R)-N-[4-(diaminomethylideneamino)butyl]-4-methyl-2-propan-2-ylpentanamide
CID 146587303
N-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
CID 59360329
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide?
The IUPAC name of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide (CID 19043112) is N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide.
What is the SMILES notation for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide?
The canonical SMILES for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide is CC(N)CCNCCCCNC(=O)C(O)C(=O)NCCCCCCCCN=C(N)N.
What is the InChIKey of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide?
The InChIKey is PDRCTRFSHJZCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N7O3/c1-16(21)10-15-24-11-8-9-13-26-19(30)17(28)18(29)25-12-6-4-2-3-5-7-14-27-20(22)23/h16-17,24,28H,2-15,21H2,1H3,(H,25,29)(H,26,30)(H4,22,23,27).
What are the key properties of N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide?
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide has a molecular weight of 429.61 g/mol, XLogP of -0.70, 19 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide is sourced from PubChem (CID 19043112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).