5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid

C24H34N6O6 — CID 145152464

About 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid

5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid (PubChem CID 145152464) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid
• PubChem CID: 145152464
• Molecular Formula: C24H34N6O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.25
• IUPAC Name: 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid
• SMILES: CNC1Cc2ccc(cc2)OC/C=C\CC(C(=O)NC(CCC/N=C/N)C(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C24H34N6O6/c1-26-20-13-16-7-9-17(10-8-16)36-12-3-2-5-18(29-21(31)14-28-22(20)32)23(33)30-19(24(34)35)6-4-11-27-15-25/h2-3,7-10,15,18-20,26H,4-6,11-14H2,1H3,(H2,25,27)(H,28,32)(H,29,31)(H,30,33)(H,34,35)/b3-2-
• InChIKey: YYDKQJYVVKGRFX-IHWYPQMZSA-N
• XLogP: -0.91
• TPSA: 184.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid (CID 145152464) is 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid is CNC1Cc2ccc(cc2)OC/C=C\CC(C(=O)NC(CCC/N=C/N)C(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid?

The InChIKey is YYDKQJYVVKGRFX-IHWYPQMZSA-N. The full InChI is InChI=1S/C24H34N6O6/c1-26-20-13-16-7-9-17(10-8-16)36-12-3-2-5-18(29-21(31)14-28-22(20)32)23(33)30-19(24(34)35)6-4-11-27-15-25/h2-3,7-10,15,18-20,26H,4-6,11-14H2,1H3,(H2,25,27)(H,28,32)(H,29,31)(H,30,33)(H,34,35)/b3-2-.

What are the key properties of 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid?

5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid has a molecular weight of 502.57 g/mol, XLogP of -0.91, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 145152464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).