3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

C41H64N4O8 — CID 75091441

About 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 75091441) has the molecular formula C41H64N4O8 and a molecular weight of 740.98 g/mol. Its IUPAC name is 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

Molecular Properties

• Compound Name: 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• PubChem CID: 75091441
• Molecular Formula: C41H64N4O8
• Molecular Weight: 740.98 g/mol
• Exact Mass: 740.47
• IUPAC Name: 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES: CCCCCC1OC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)NC(=O)C1C
• InChI: InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)
• InChIKey: CQEZMRWKVFFGKE-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The IUPAC name of 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 75091441) is 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

What is the SMILES notation for 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The canonical SMILES for 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is CCCCCC1OC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)NC(=O)C1C.

What is the InChIKey of 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The InChIKey is CQEZMRWKVFFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46).

What are the key properties of 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone has a molecular weight of 740.98 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-butan-2-yl-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is sourced from PubChem (CID 75091441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).