15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C31H48N6O6 — CID 163114463

About 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 163114463) has the molecular formula C31H48N6O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 163114463
• Molecular Formula: C31H48N6O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.36
• IUPAC Name: 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CCC(C)C1NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C31H48N6O6/c1-8-19(6)26-31(43)36-25(18(4)5)30(42)35-22(14-17(2)3)28(40)32-16-24(38)34-23(15-21-12-10-9-11-13-21)29(41)33-20(7)27(39)37-26/h9-13,17-20,22-23,25-26H,8,14-16H2,1-7H3,(H,32,40)(H,33,41)(H,34,38)(H,35,42)(H,36,43)(H,37,39)
• InChIKey: VKNHTCYGYOTZHQ-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 163114463) is 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is CCC(C)C1NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O.

What is the InChIKey of 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is VKNHTCYGYOTZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O6/c1-8-19(6)26-31(43)36-25(18(4)5)30(42)35-22(14-17(2)3)28(40)32-16-24(38)34-23(15-21-12-10-9-11-13-21)29(41)33-20(7)27(39)37-26/h9-13,17-20,22-23,25-26H,8,14-16H2,1-7H3,(H,32,40)(H,33,41)(H,34,38)(H,35,42)(H,36,43)(H,37,39).

What are the key properties of 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?

15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 600.76 g/mol, XLogP of 0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 163114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).