N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide

C31H62N8O4 — CID 11467613

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
SMILESCC(C)CCCC(=O)NCCCN(CCCNC(=O)CCCC(C)C)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C31H62N8O4/c1-25(2)11-5-13-27(40)36-21-9-23-39(24-10-22-37-28(41)14-6-12-26(3)4)30(43)16-15-29(42)35-19-7-17-34-18-8-20-38-31(32)33/h25-26,34H,5-24H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)(H4,32,33,38)
InChIKeyGLSWHITXSMIUST-UHFFFAOYSA-N
MW610.89 g/mol
LogP2.02
Rot. Bonds27

About N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide (PubChem CID 11467613) has the molecular formula C31H62N8O4 and a molecular weight of 610.89 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
PubChem CID11467613
Molecular FormulaC31H62N8O4
Molecular Weight610.89 g/mol
Exact Mass610.49
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
SMILESCC(C)CCCC(=O)NCCCN(CCCNC(=O)CCCC(C)C)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C31H62N8O4/c1-25(2)11-5-13-27(40)36-21-9-23-39(24-10-22-37-28(41)14-6-12-26(3)4)30(43)16-15-29(42)35-19-7-17-34-18-8-20-38-31(32)33/h25-26,34H,5-24H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)(H4,32,33,38)
InChIKeyGLSWHITXSMIUST-UHFFFAOYSA-N
XLogP2.02
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 52.02
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-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide
CID 11226685
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
CID 11342260
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(tetradecanoylamino)propyl]butanediamide
CID 11366343
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(octanoylamino)propyl]butanediamide
CID 11354179
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(undecanoylamino)propyl]butanediamide
CID 11456851
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
CID 56851527
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997
N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
CID 143837667
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid
CID 56849484
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112
N-butyl-N'-methyl-N'-(4-methylpentyl)butanediamide;ethane
CID 169103058

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide (CID 11467613) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide is CC(C)CCCC(=O)NCCCN(CCCNC(=O)CCCC(C)C)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide?
The InChIKey is GLSWHITXSMIUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N8O4/c1-25(2)11-5-13-27(40)36-21-9-23-39(24-10-22-37-28(41)14-6-12-26(3)4)30(43)16-15-29(42)35-19-7-17-34-18-8-20-38-31(32)33/h25-26,34H,5-24H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)(H4,32,33,38).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide has a molecular weight of 610.89 g/mol, XLogP of 2.02, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide is sourced from PubChem (CID 11467613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).