6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid

C16H28N6O7 — CID 58330370

About 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid

6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid (PubChem CID 58330370) has the molecular formula C16H28N6O7 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid
• PubChem CID: 58330370
• Molecular Formula: C16H28N6O7
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.20
• IUPAC Name: 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid
• SMILES: NOCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(N)=O
• InChI: InChI=1S/C16H28N6O7/c17-14(27)10(6-13(25)26)5-11(23)7-22-15(28)9(4-12(24)8-29-20)2-1-3-21-16(18)19/h9-10H,1-8,20H2,(H2,17,27)(H,22,28)(H,25,26)(H4,18,19,21)
• InChIKey: IBNGTDYLWUFCSM-UHFFFAOYSA-N
• XLogP: -2.84
• TPSA: 243.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	-2.84
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid?

The IUPAC name of 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid (CID 58330370) is 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid.

What is the SMILES notation for 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid?

The canonical SMILES for 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid is NOCC(=O)CC(CCCN=C(N)N)C(=O)NCC(=O)CC(CC(=O)O)C(N)=O.

What is the InChIKey of 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid?

The InChIKey is IBNGTDYLWUFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O7/c17-14(27)10(6-13(25)26)5-11(23)7-22-15(28)9(4-12(24)8-29-20)2-1-3-21-16(18)19/h9-10H,1-8,20H2,(H2,17,27)(H,22,28)(H,25,26)(H4,18,19,21).

What are the key properties of 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid?

6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid has a molecular weight of 416.44 g/mol, XLogP of -2.84, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-aminooxy-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-3-carbamoyl-5-oxohexanoic acid is sourced from PubChem (CID 58330370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).