[2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium

C14H26N9O5+ — CID 148713687

About [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium

[2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium (PubChem CID 148713687) has the molecular formula C14H26N9O5+ and a molecular weight of 400.42 g/mol. Its IUPAC name is [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium.

Molecular Properties

• Compound Name: [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium
• PubChem CID: 148713687
• Molecular Formula: C14H26N9O5+
• Molecular Weight: 400.42 g/mol
• Exact Mass: 400.21
• IUPAC Name: [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium
• SMILES: NC(=O)CC[C@H](NC(=O)NCC(=O)[OH2+])c1nc([C@@H](N)CCCN=C(N)N)no1
• InChI: InChI=1S/C14H25N9O5/c15-7(2-1-5-19-13(17)18)11-22-12(28-23-11)8(3-4-9(16)24)21-14(27)20-6-10(25)26/h7-8H,1-6,15H2,(H2,16,24)(H,25,26)(H4,17,18,19)(H2,20,21,27)/p+1/t7-,8-/m0/s1
• InChIKey: NXRYGUHKTCJJBF-YUMQZZPRSA-O
• XLogP: -3.02
• TPSA: 253.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.42
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium?

The IUPAC name of [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium (CID 148713687) is [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium.

What is the SMILES notation for [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium?

The canonical SMILES for [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium is NC(=O)CC[C@H](NC(=O)NCC(=O)[OH2+])c1nc([C@@H](N)CCCN=C(N)N)no1.

What is the InChIKey of [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium?

The InChIKey is NXRYGUHKTCJJBF-YUMQZZPRSA-O. The full InChI is InChI=1S/C14H25N9O5/c15-7(2-1-5-19-13(17)18)11-22-12(28-23-11)8(3-4-9(16)24)21-14(27)20-6-10(25)26/h7-8H,1-6,15H2,(H2,16,24)(H,25,26)(H4,17,18,19)(H2,20,21,27)/p+1/t7-,8-/m0/s1.

What are the key properties of [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium?

[2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium has a molecular weight of 400.42 g/mol, XLogP of -3.02, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-4-amino-1-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-4-oxobutyl]carbamoylamino]acetyl]oxidanium is sourced from PubChem (CID 148713687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).