3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid

C16H28N6O5 — CID 19434755

IUPAC3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid
SMILESCN1C(=O)CCCN(CC(=O)NCCC(=O)O)C(=O)C1CCCN=C(N)N
InChIInChI=1S/C16H28N6O5/c1-21-11(4-2-7-20-16(17)18)15(27)22(9-3-5-13(21)24)10-12(23)19-8-6-14(25)26/h11H,2-10H2,1H3,(H,19,23)(H,25,26)(H4,17,18,20)
InChIKeyAGRCQABVBBSWIE-UHFFFAOYSA-N
MW384.44 g/mol
LogP-1.92
Rot. Bonds9

About 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid

3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid (PubChem CID 19434755) has the molecular formula C16H28N6O5 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid
PubChem CID19434755
Molecular FormulaC16H28N6O5
Molecular Weight384.44 g/mol
Exact Mass384.21
IUPAC Name3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid
SMILESCN1C(=O)CCCN(CC(=O)NCCC(=O)O)C(=O)C1CCCN=C(N)N
InChIInChI=1S/C16H28N6O5/c1-21-11(4-2-7-20-16(17)18)15(27)22(9-3-5-13(21)24)10-12(23)19-8-6-14(25)26/h11H,2-10H2,1H3,(H,19,23)(H,25,26)(H4,17,18,20)
InChIKeyAGRCQABVBBSWIE-UHFFFAOYSA-N
XLogP-1.92
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
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'}

Analyze 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid (CID 19434755) is 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid is CN1C(=O)CCCN(CC(=O)NCCC(=O)O)C(=O)C1CCCN=C(N)N.
What is the InChIKey of 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid?
The InChIKey is AGRCQABVBBSWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O5/c1-21-11(4-2-7-20-16(17)18)15(27)22(9-3-5-13(21)24)10-12(23)19-8-6-14(25)26/h11H,2-10H2,1H3,(H,19,23)(H,25,26)(H4,17,18,20).
What are the key properties of 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid?
3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid has a molecular weight of 384.44 g/mol, XLogP of -1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[3-(diaminomethylideneamino)propyl]-4-methyl-2,5-dioxo-1,4-diazocan-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 19434755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).