2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid

C17H25N7O4 — CID 169493567

IUPAC2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid
SMILES[H]/N=N/c1ccccc1CC(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H25N7O4/c1-10(16(27)28)22-15(26)13(7-4-8-21-17(18)19)23-14(25)9-11-5-2-3-6-12(11)24-20/h2-3,5-6,10,13,20H,4,7-9H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,18,19,21)/b24-20+
InChIKeyFIQGBKJYOPOCSX-HIXSDJFHSA-N
MW391.43 g/mol
LogP0.02
Rot. Bonds11

About 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid

2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 169493567) has the molecular formula C17H25N7O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID169493567
Molecular FormulaC17H25N7O4
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid
SMILES[H]/N=N/c1ccccc1CC(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H25N7O4/c1-10(16(27)28)22-15(26)13(7-4-8-21-17(18)19)23-14(25)9-11-5-2-3-6-12(11)24-20/h2-3,5-6,10,13,20H,4,7-9H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,18,19,21)/b24-20+
InChIKeyFIQGBKJYOPOCSX-HIXSDJFHSA-N
XLogP0.02
TPSA196.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18485162
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 175723724
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoic acid
CID 175747779
(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6427031
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18238550
(2R)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56670442
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
CID 11430337
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]propanoic acid
CID 10147195
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid (CID 169493567) is 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid is [H]/N=N/c1ccccc1CC(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is FIQGBKJYOPOCSX-HIXSDJFHSA-N. The full InChI is InChI=1S/C17H25N7O4/c1-10(16(27)28)22-15(26)13(7-4-8-21-17(18)19)23-14(25)9-11-5-2-3-6-12(11)24-20/h2-3,5-6,10,13,20H,4,7-9H2,1H3,(H,22,26)(H,23,25)(H,27,28)(H4,18,19,21)/b24-20+.
What are the key properties of 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid?
2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 391.43 g/mol, XLogP of 0.02, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 169493567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).