3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane

C16H32N6O4 — CID 178159201

About 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane

3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane (PubChem CID 178159201) has the molecular formula C16H32N6O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane
• PubChem CID: 178159201
• Molecular Formula: C16H32N6O4
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.25
• IUPAC Name: 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane
• SMILES: C=C(NCC(=O)NC(CC(=O)O)C(C)=O)C(N)CCCN=C(N)N.CC
• InChI: InChI=1S/C14H26N6O4.C2H6/c1-8(10(15)4-3-5-18-14(16)17)19-7-12(22)20-11(9(2)21)6-13(23)24;1-2/h10-11,19H,1,3-7,15H2,2H3,(H,20,22)(H,23,24)(H4,16,17,18);1-2H3
• InChIKey: RIDOXOFUPLZECD-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane?

The IUPAC name of 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane (CID 178159201) is 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane.

What is the SMILES notation for 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane?

The canonical SMILES for 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane is C=C(NCC(=O)NC(CC(=O)O)C(C)=O)C(N)CCCN=C(N)N.CC.

What is the InChIKey of 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane?

The InChIKey is RIDOXOFUPLZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O4.C2H6/c1-8(10(15)4-3-5-18-14(16)17)19-7-12(22)20-11(9(2)21)6-13(23)24;1-2/h10-11,19H,1,3-7,15H2,2H3,(H,20,22)(H,23,24)(H4,16,17,18);1-2H3.

What are the key properties of 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane?

3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane has a molecular weight of 372.47 g/mol, XLogP of -0.95, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[3-amino-6-(diaminomethylideneamino)hex-1-en-2-yl]amino]acetyl]amino]-4-oxopentanoic acid;ethane is sourced from PubChem (CID 178159201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).