methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

C25H35N5O6 — CID 158829927

About methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate

methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (PubChem CID 158829927) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
• PubChem CID: 158829927
• Molecular Formula: C25H35N5O6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
• SMILES: COC(=O)[C@H]1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C25H35N5O6/c1-16(31)29-21-14-17-8-10-19(11-9-17)36-13-4-3-7-20(24(34)35-2)30-23(33)18(15-22(21)32)6-5-12-28-25(26)27/h3-4,8-11,18,20-21H,5-7,12-15H2,1-2H3,(H,29,31)(H,30,33)(H4,26,27,28)/t18-,20-,21+/m1/s1
• InChIKey: IWXLOARKEDXKSB-NRSPTQNISA-N
• XLogP: 0.36
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
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 methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The IUPAC name of methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate (CID 158829927) is methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate.

What is the SMILES notation for methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The canonical SMILES for methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is COC(=O)[C@H]1CC=CCOc2ccc(cc2)C[C@H](NC(C)=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1.

What is the InChIKey of methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

The InChIKey is IWXLOARKEDXKSB-NRSPTQNISA-N. The full InChI is InChI=1S/C25H35N5O6/c1-16(31)29-21-14-17-8-10-19(11-9-17)36-13-4-3-7-20(24(34)35-2)30-23(33)18(15-22(21)32)6-5-12-28-25(26)27/h3-4,8-11,18,20-21H,5-7,12-15H2,1-2H3,(H,29,31)(H,30,33)(H4,26,27,28)/t18-,20-,21+/m1/s1.

What are the key properties of methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate?

methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate is sourced from PubChem (CID 158829927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).