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

C27H54N8O4 — CID 11226685

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide
SMILESCCCCC(=O)NCCCN(CCCNC(=O)CCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C27H54N8O4/c1-3-5-11-23(36)32-19-9-21-35(22-10-20-33-24(37)12-6-4-2)26(39)14-13-25(38)31-17-7-15-30-16-8-18-34-27(28)29/h30H,3-22H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H4,28,29,34)
InChIKeyXOBFOCVHOZIFGC-UHFFFAOYSA-N
MW554.78 g/mol
LogP0.75
Rot. Bonds25

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

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide (PubChem CID 11226685) has the molecular formula C27H54N8O4 and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide
PubChem CID11226685
Molecular FormulaC27H54N8O4
Molecular Weight554.78 g/mol
Exact Mass554.43
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide
SMILESCCCCC(=O)NCCCN(CCCNC(=O)CCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C27H54N8O4/c1-3-5-11-23(36)32-19-9-21-35(22-10-20-33-24(37)12-6-4-2)26(39)14-13-25(38)31-17-7-15-30-16-8-18-34-27(28)29/h30H,3-22H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H4,28,29,34)
InChIKeyXOBFOCVHOZIFGC-UHFFFAOYSA-N
XLogP0.75
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 50.75
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-(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-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
CID 11342260
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
CID 56851527
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
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,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide (CID 11226685) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide is CCCCC(=O)NCCCN(CCCNC(=O)CCCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide?
The InChIKey is XOBFOCVHOZIFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N8O4/c1-3-5-11-23(36)32-19-9-21-35(22-10-20-33-24(37)12-6-4-2)26(39)14-13-25(38)31-17-7-15-30-16-8-18-34-27(28)29/h30H,3-22H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H4,28,29,34).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(pentanoylamino)propyl]butanediamide has a molecular weight of 554.78 g/mol, XLogP of 0.75, 25 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-(pentanoylamino)propyl]butanediamide is sourced from PubChem (CID 11226685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).