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

C30H39N7O7 — CID 22314661

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

12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid (PubChem CID 22314661) has the molecular formula C30H39N7O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid.

Molecular Properties

• Compound Name: 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid
• PubChem CID: 22314661
• Molecular Formula: C30H39N7O7
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.29
• IUPAC Name: 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid
• SMILES: NC(N)=NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)c2ccccc2)CCCOCC(C(=O)O)NC1=O
• InChI: InChI=1S/C30H39N7O7/c31-30(32)33-15-7-13-21-27(40)37-24(29(42)43)18-44-16-8-14-22(34-25(38)20-11-5-2-6-12-20)26(39)36-23(28(41)35-21)17-19-9-3-1-4-10-19/h1-6,9-12,21-24H,7-8,13-18H2,(H,34,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,31,32,33)
• InChIKey: ZEYRWFZMFRMBJE-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 227.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

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

The IUPAC name of 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid (CID 22314661) is 12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid.

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

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

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

The InChIKey is ZEYRWFZMFRMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O7/c31-30(32)33-15-7-13-21-27(40)37-24(29(42)43)18-44-16-8-14-22(34-25(38)20-11-5-2-6-12-20)26(39)36-23(28(41)35-21)17-19-9-3-1-4-10-19/h1-6,9-12,21-24H,7-8,13-18H2,(H,34,38)(H,35,41)(H,36,39)(H,37,40)(H,42,43)(H4,31,32,33).

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

12-benzamido-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-5,8,11-trioxo-1-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid has a molecular weight of 609.68 g/mol, XLogP of -0.57, 9 rotatable bonds, 7 hydrogen bond donors, and 7 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-oxa-4,7,10-triazacyclopentadecane-3-carboxylic acid is sourced from PubChem (CID 22314661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).