4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

C14H26N6O6 — CID 18218344

IUPAC4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H26N6O6/c1-7(15)11(23)19-8(4-5-10(21)22)12(24)20-9(13(25)26)3-2-6-18-14(16)17/h7-9H,2-6,15H2,1H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)(H4,16,17,18)
InChIKeyNWVVKQZOVSTDBQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP-2.69
Rot. Bonds12

About 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid

4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (PubChem CID 18218344) has the molecular formula C14H26N6O6 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
PubChem CID18218344
Molecular FormulaC14H26N6O6
Molecular Weight374.40 g/mol
Exact Mass374.19
IUPAC Name4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C14H26N6O6/c1-7(15)11(23)19-8(4-5-10(21)22)12(24)20-9(13(25)26)3-2-6-18-14(16)17/h7-9H,2-6,15H2,1H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)(H4,16,17,18)
InChIKeyNWVVKQZOVSTDBQ-UHFFFAOYSA-N
XLogP-2.69
TPSA223.22 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 5-2.69
H-Bond Donors ≤ 57
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'}

Analyze 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18233081
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 145453572
(4S)-4-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11636434
4-(2-aminopropanoylamino)-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18234574
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18234597
5-amino-2-[[5-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 18233102
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18238954
5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-4-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxopentanoic acid;molecular hydrogen
CID 158215657
5-amino-2-[[4-amino-2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18233022
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18236179
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18233396
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18745521

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid (CID 18218344) is 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?
The InChIKey is NWVVKQZOVSTDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O6/c1-7(15)11(23)19-8(4-5-10(21)22)12(24)20-9(13(25)26)3-2-6-18-14(16)17/h7-9H,2-6,15H2,1H3,(H,19,23)(H,20,24)(H,21,22)(H,25,26)(H4,16,17,18).
What are the key properties of 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid?
4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid has a molecular weight of 374.40 g/mol, XLogP of -2.69, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropanoylamino)-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18218344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).