2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine

C27H71N13O2 — CID 173317858

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
SMILESNC(N)=NCCCC(N)C(=O)O.NCCCCN.NCCCCNCCCN.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C7H19N3.C6H14N4O2.C4H12N2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;8-4-1-2-6-10-7-3-5-9;7-4(5(11)12)2-1-3-10-6(8)9;5-3-1-2-4-6/h13-14H,1-12H2;10H,1-9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-6H2
InChIKeyCGVCCDUIISSELN-UHFFFAOYSA-N
MW609.95 g/mol
LogP-2.56
Rot. Bonds26

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine

2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine (PubChem CID 173317858) has the molecular formula C27H71N13O2 and a molecular weight of 609.95 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
PubChem CID173317858
Molecular FormulaC27H71N13O2
Molecular Weight609.95 g/mol
Exact Mass609.59
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
SMILESNC(N)=NCCCC(N)C(=O)O.NCCCCN.NCCCCNCCCN.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C7H19N3.C6H14N4O2.C4H12N2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;8-4-1-2-6-10-7-3-5-9;7-4(5(11)12)2-1-3-10-6(8)9;5-3-1-2-4-6/h13-14H,1-12H2;10H,1-9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-6H2
InChIKeyCGVCCDUIISSELN-UHFFFAOYSA-N
XLogP-2.56
TPSA319.93 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 5-2.56
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
CID 121440262
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2,4-diaminobutanoic acid
CID 122439105
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,5-diaminopentanoic acid
CID 122669620
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
CID 173329365
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine (CID 173317858) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine is NC(N)=NCCCC(N)C(=O)O.NCCCCN.NCCCCNCCCN.NCCCNCCCCNCCCN.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine?
The InChIKey is CGVCCDUIISSELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.C7H19N3.C6H14N4O2.C4H12N2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;8-4-1-2-6-10-7-3-5-9;7-4(5(11)12)2-1-3-10-6(8)9;5-3-1-2-4-6/h13-14H,1-12H2;10H,1-9H2;4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-6H2.
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine?
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine has a molecular weight of 609.95 g/mol, XLogP of -2.56, 26 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine is sourced from PubChem (CID 173317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).