(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide

C13H31N7O — CID 10881162

IUPAC(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
SMILESNCCCNCCCCNC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H31N7O/c14-6-4-8-18-7-1-2-9-19-12(21)11(15)5-3-10-20-13(16)17/h11,18H,1-10,14-15H2,(H,19,21)(H4,16,17,20)/t11-/m0/s1
InChIKeyGWVZWXCPXCWJHU-NSHDSACASA-N
MW301.44 g/mol
LogP-1.80
Rot. Bonds13

About (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 10881162) has the molecular formula C13H31N7O and a molecular weight of 301.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID10881162
Molecular FormulaC13H31N7O
Molecular Weight301.44 g/mol
Exact Mass301.26
IUPAC Name(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
SMILESNCCCNCCCCNC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C13H31N7O/c14-6-4-8-18-7-1-2-9-19-12(21)11(15)5-3-10-20-13(16)17/h11,18H,1-10,14-15H2,(H,19,21)(H4,16,17,20)/t11-/m0/s1
InChIKeyGWVZWXCPXCWJHU-NSHDSACASA-N
XLogP-1.80
TPSA157.57 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.44
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
N-(3-aminopropyl)-5-(diaminomethylideneamino)-2-iodopentanamide
CID 146429799
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
(2S)-2-[5-[[(2S)-6-amino-2-[5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]pentanoylamino]hexanoyl]amino]pentanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 16748482
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-methylpropylamino)hexanamide
CID 88877305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide (CID 10881162) is (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide is NCCCNCCCCNC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is GWVZWXCPXCWJHU-NSHDSACASA-N. The full InChI is InChI=1S/C13H31N7O/c14-6-4-8-18-7-1-2-9-19-12(21)11(15)5-3-10-20-13(16)17/h11,18H,1-10,14-15H2,(H,19,21)(H4,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 301.44 g/mol, XLogP of -1.80, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 10881162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).