(5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone

C32H40N4O4 — CID 177489058

About (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone

(5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone (PubChem CID 177489058) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone
• PubChem CID: 177489058
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone
• SMILES: CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CCCCC#Cc2cccc(c2)CNC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C32H40N4O4/c1-22(2)18-27-31(39)34-23(3)30(38)33-21-26-16-11-15-24(19-26)12-7-4-5-10-17-29(37)35-28(32(40)36-27)20-25-13-8-6-9-14-25/h6,8-9,11,13-16,19,22-23,27-28H,4-5,10,17-18,20-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)(H,36,40)/t23-,27?,28?/m0/s1
• InChIKey: ABASQAIVRILGLC-GHXQVECXSA-N
• XLogP: 2.99
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?

The IUPAC name of (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone (CID 177489058) is (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone.

What is the SMILES notation for (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?

The canonical SMILES for (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone is CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)CCCCC#Cc2cccc(c2)CNC(=O)[C@H](C)NC1=O.

What is the InChIKey of (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?

The InChIKey is ABASQAIVRILGLC-GHXQVECXSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-22(2)18-27-31(39)34-23(3)30(38)33-21-26-16-11-15-24(19-26)12-7-4-5-10-17-29(37)35-28(32(40)36-27)20-25-13-8-6-9-14-25/h6,8-9,11,13-16,19,22-23,27-28H,4-5,10,17-18,20-21H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)(H,36,40)/t23-,27?,28?/m0/s1.

What are the key properties of (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone?

(5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone has a molecular weight of 544.70 g/mol, XLogP of 2.99, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-methyl-8-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[18.3.1]tetracosa-1(24),20,22-trien-18-yne-4,7,10,13-tetrone is sourced from PubChem (CID 177489058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).