N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide

C29H58N8O4 — CID 11342260

IUPACN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
SMILESCCCC(C)C(=O)NCCCN(CCCNC(=O)C(C)CCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C29H58N8O4/c1-5-11-23(3)27(40)34-19-9-21-37(22-10-20-35-28(41)24(4)12-6-2)26(39)14-13-25(38)33-17-7-15-32-16-8-18-36-29(30)31/h23-24,32H,5-22H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H4,30,31,36)
InChIKeyDBYRUTUQOPYLRQ-UHFFFAOYSA-N
MW582.84 g/mol
LogP1.24
Rot. Bonds25

About N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide

N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide (PubChem CID 11342260) has the molecular formula C29H58N8O4 and a molecular weight of 582.84 g/mol. Its IUPAC name is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide.

Molecular Properties

Compound NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
PubChem CID11342260
Molecular FormulaC29H58N8O4
Molecular Weight582.84 g/mol
Exact Mass582.46
IUPAC NameN-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
SMILESCCCC(C)C(=O)NCCCN(CCCNC(=O)C(C)CCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N
InChIInChI=1S/C29H58N8O4/c1-5-11-23(3)27(40)34-19-9-21-37(22-10-20-35-28(41)24(4)12-6-2)26(39)14-13-25(38)33-17-7-15-32-16-8-18-36-29(30)31/h23-24,32H,5-22H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H4,30,31,36)
InChIKeyDBYRUTUQOPYLRQ-UHFFFAOYSA-N
XLogP1.24
TPSA184.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.84
LogP ≤ 51.24
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'}

Analyze N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide with MolForge

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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-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
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-[3-(diaminomethylideneamino)propyl]-2-methylbutanamide
CID 59360329
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-(2-aminoethyl)-N',N'-dipropylbutanediamide;hydrochloride
CID 119382280
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide?
The IUPAC name of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide (CID 11342260) is N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide.
What is the SMILES notation for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide?
The canonical SMILES for N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide is CCCC(C)C(=O)NCCCN(CCCNC(=O)C(C)CCC)C(=O)CCC(=O)NCCCNCCCN=C(N)N.
What is the InChIKey of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide?
The InChIKey is DBYRUTUQOPYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N8O4/c1-5-11-23(3)27(40)34-19-9-21-37(22-10-20-35-28(41)24(4)12-6-2)26(39)14-13-25(38)33-17-7-15-32-16-8-18-36-29(30)31/h23-24,32H,5-22H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)(H4,30,31,36).
What are the key properties of N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide?
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide has a molecular weight of 582.84 g/mol, XLogP of 1.24, 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-(2-methylpentanoylamino)propyl]butanediamide is sourced from PubChem (CID 11342260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).