12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid

C32H43N7O8 — CID 22314663

About 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid

12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid (PubChem CID 22314663) has the molecular formula C32H43N7O8 and a molecular weight of 653.74 g/mol. Its IUPAC name is 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid.

Molecular Properties

• Compound Name: 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid
• PubChem CID: 22314663
• Molecular Formula: C32H43N7O8
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.32
• IUPAC Name: 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid
• SMILES: NC(N)=NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)c2ccccc2)CCOCCCOCC(C(=O)O)NC1=O
• InChI: InChI=1S/C32H43N7O8/c33-32(34)35-15-7-13-23-28(41)39-26(31(44)45)20-47-17-8-16-46-18-14-24(36-27(40)22-11-5-2-6-12-22)29(42)38-25(30(43)37-23)19-21-9-3-1-4-10-21/h1-6,9-12,23-26H,7-8,13-20H2,(H,36,40)(H,37,43)(H,38,42)(H,39,41)(H,44,45)(H4,33,34,35)
• InChIKey: LLSLKYFYSAXXNB-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 236.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid?

The IUPAC name of 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid (CID 22314663) is 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid.

What is the SMILES notation for 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid?

The canonical SMILES for 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid is NC(N)=NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)c2ccccc2)CCOCCCOCC(C(=O)O)NC1=O.

What is the InChIKey of 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid?

The InChIKey is LLSLKYFYSAXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O8/c33-32(34)35-15-7-13-23-28(41)39-26(31(44)45)20-47-17-8-16-46-18-14-24(36-27(40)22-11-5-2-6-12-22)29(42)38-25(30(43)37-23)19-21-9-3-1-4-10-21/h1-6,9-12,23-26H,7-8,13-20H2,(H,36,40)(H,37,43)(H,38,42)(H,39,41)(H,44,45)(H4,33,34,35).

What are the key properties of 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid?

12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid has a molecular weight of 653.74 g/mol, XLogP of -0.55, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1,15-dioxa-4,7,10-triazacyclooctadecane-3-carboxylic acid is sourced from PubChem (CID 22314663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).