5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid

C20H30N6O4 — CID 23184423

IUPAC5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CCCN=C(N)N)C(=O)O)N(C(=O)C1CCCN1)c1ccccc1
InChIInChI=1S/C20H30N6O4/c1-13(17(27)25-16(19(29)30)10-6-12-24-20(21)22)26(14-7-3-2-4-8-14)18(28)15-9-5-11-23-15/h2-4,7-8,13,15-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)
InChIKeyPRILPOZZPOTTBS-UHFFFAOYSA-N
MW418.50 g/mol
LogP-0.22
Rot. Bonds10

About 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid (PubChem CID 23184423) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
PubChem CID23184423
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Name5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid
SMILESCC(C(=O)NC(CCCN=C(N)N)C(=O)O)N(C(=O)C1CCCN1)c1ccccc1
InChIInChI=1S/C20H30N6O4/c1-13(17(27)25-16(19(29)30)10-6-12-24-20(21)22)26(14-7-3-2-4-8-14)18(28)15-9-5-11-23-15/h2-4,7-8,13,15-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24)
InChIKeyPRILPOZZPOTTBS-UHFFFAOYSA-N
XLogP-0.22
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
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

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10102216
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoic acid
CID 145457566
2-[2-(N-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]anilino)propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 174496325
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoic acid
CID 145457530
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10326430
5-(diaminomethylideneamino)-2-[2-[N-[(2,3-dimethylphenyl)iminocarbamoyl]anilino]propanoylamino]pentanoic acid
CID 69200485
(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 11642788
2-[2-[[6-amino-2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]hexanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 22112685
(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 71407717
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 46897792
(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 10142432

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid (CID 23184423) is 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid is CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N(C(=O)C1CCCN1)c1ccccc1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid?
The InChIKey is PRILPOZZPOTTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-13(17(27)25-16(19(29)30)10-6-12-24-20(21)22)26(14-7-3-2-4-8-14)18(28)15-9-5-11-23-15/h2-4,7-8,13,15-16,23H,5-6,9-12H2,1H3,(H,25,27)(H,29,30)(H4,21,22,24).
What are the key properties of 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid has a molecular weight of 418.50 g/mol, XLogP of -0.22, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[2-[N-(pyrrolidine-2-carbonyl)anilino]propanoylamino]pentanoic acid is sourced from PubChem (CID 23184423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).