(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide

C15H28N8O — CID 45102734

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
SMILESCN(CCCN(C)c1ncccn1)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C15H28N8O/c1-22(13(24)12(16)6-3-7-19-14(17)18)10-5-11-23(2)15-20-8-4-9-21-15/h4,8-9,12H,3,5-7,10-11,16H2,1-2H3,(H4,17,18,19)/t12-/m0/s1
InChIKeyQLJMXGYEFVTGMF-LBPRGKRZSA-N
MW336.44 g/mol
LogP-0.86
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide (PubChem CID 45102734) has the molecular formula C15H28N8O and a molecular weight of 336.44 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
PubChem CID45102734
Molecular FormulaC15H28N8O
Molecular Weight336.44 g/mol
Exact Mass336.24
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide
SMILESCN(CCCN(C)c1ncccn1)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C15H28N8O/c1-22(13(24)12(16)6-3-7-19-14(17)18)10-5-11-23(2)15-20-8-4-9-21-15/h4,8-9,12H,3,5-7,10-11,16H2,1-2H3,(H4,17,18,19)/t12-/m0/s1
InChIKeyQLJMXGYEFVTGMF-LBPRGKRZSA-N
XLogP-0.86
TPSA139.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide (CID 45102734) is (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide is CN(CCCN(C)c1ncccn1)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
The InChIKey is QLJMXGYEFVTGMF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N8O/c1-22(13(24)12(16)6-3-7-19-14(17)18)10-5-11-23(2)15-20-8-4-9-21-15/h4,8-9,12H,3,5-7,10-11,16H2,1-2H3,(H4,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide has a molecular weight of 336.44 g/mol, XLogP of -0.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-methyl-N-[3-[methyl(pyrimidin-2-yl)amino]propyl]pentanamide is sourced from PubChem (CID 45102734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).