3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium

C24H35N6O6+ — CID 135985680

About 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium

3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium (PubChem CID 135985680) has the molecular formula C24H35N6O6+ and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 135985680
• Molecular Formula: C24H35N6O6+
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.26
• IUPAC Name: 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
• SMILES: COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N1
• InChI: InChI=1S/C24H34N6O6/c1-15(31)28-20-14-16-8-10-17(11-9-16)36-13-4-3-6-19(23(34)35-2)30-21(32)18(29-22(20)33)7-5-12-27-24(25)26/h3-4,8-11,18-20H,5-7,12-14H2,1-2H3,(H,28,31)(H,29,33)(H,30,32)(H4,25,26,27)/p+1/b4-3-/t18-,19+,20+/m1/s1
• InChIKey: QKQRMLSKTKQGST-KCYZDWFNSA-O
• XLogP: -2.65
• TPSA: 188.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	-2.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium (CID 135985680) is 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium is COC(=O)[C@@H]1C/C=C\COc2ccc(cc2)C[C@H](NC(C)=O)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N1.

What is the InChIKey of 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is QKQRMLSKTKQGST-KCYZDWFNSA-O. The full InChI is InChI=1S/C24H34N6O6/c1-15(31)28-20-14-16-8-10-17(11-9-16)36-13-4-3-6-19(23(34)35-2)30-21(32)18(29-22(20)33)7-5-12-27-24(25)26/h3-4,8-11,18-20H,5-7,12-14H2,1-2H3,(H,28,31)(H,29,33)(H,30,32)(H4,25,26,27)/p+1/b4-3-/t18-,19+,20+/m1/s1.

What are the key properties of 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium?

3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 503.58 g/mol, XLogP of -2.65, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 135985680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).