2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane

C18H39N5O4 — CID 87743939

IUPAC2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane
SMILESCC(C)CC(N)C(=O)NC(C=O)CCCN=C(N)N.CCOC(C)OCC
InChIInChI=1S/C12H25N5O2.C6H14O2/c1-8(2)6-10(13)11(19)17-9(7-18)4-3-5-16-12(14)15;1-4-7-6(3)8-5-2/h7-10H,3-6,13H2,1-2H3,(H,17,19)(H4,14,15,16);6H,4-5H2,1-3H3
InChIKeyATVLSJCAYIHTIX-UHFFFAOYSA-N
MW389.54 g/mol
LogP0.50
Rot. Bonds13

About 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane

2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane (PubChem CID 87743939) has the molecular formula C18H39N5O4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane.

Molecular Properties

Compound Name2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane
PubChem CID87743939
Molecular FormulaC18H39N5O4
Molecular Weight389.54 g/mol
Exact Mass389.30
IUPAC Name2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane
SMILESCC(C)CC(N)C(=O)NC(C=O)CCCN=C(N)N.CCOC(C)OCC
InChIInChI=1S/C12H25N5O2.C6H14O2/c1-8(2)6-10(13)11(19)17-9(7-18)4-3-5-16-12(14)15;1-4-7-6(3)8-5-2/h7-10H,3-6,13H2,1-2H3,(H,17,19)(H4,14,15,16);6H,4-5H2,1-3H3
InChIKeyATVLSJCAYIHTIX-UHFFFAOYSA-N
XLogP0.50
TPSA155.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 20610969
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 18755169
2-amino-4-methyl-N-(1-oxopentan-2-yl)pentanamide
CID 19826425
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88888692
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173062657
2-amino-N-[1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
CID 121434353
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanediamide
CID 173162221
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 173209218
methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate
CID 23462828
(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 166930416
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22704850
(2S)-2-amino-N-[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]pentanediamide
CID 173087350

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane?
The IUPAC name of 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane (CID 87743939) is 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane.
What is the SMILES notation for 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane?
The canonical SMILES for 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane is CC(C)CC(N)C(=O)NC(C=O)CCCN=C(N)N.CCOC(C)OCC.
What is the InChIKey of 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane?
The InChIKey is ATVLSJCAYIHTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O2.C6H14O2/c1-8(2)6-10(13)11(19)17-9(7-18)4-3-5-16-12(14)15;1-4-7-6(3)8-5-2/h7-10H,3-6,13H2,1-2H3,(H,17,19)(H4,14,15,16);6H,4-5H2,1-3H3.
What are the key properties of 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane?
2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane has a molecular weight of 389.54 g/mol, XLogP of 0.50, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide;1,1-diethoxyethane is sourced from PubChem (CID 87743939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).