(7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C26H36N6O3S — CID 131942049

About (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131942049) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

• Compound Name: (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131942049
• Molecular Formula: C26H36N6O3S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.26
• IUPAC Name: (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: CCSCCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C26H36N6O3S/c1-2-36-16-9-23(33)31-14-10-26(11-15-31)18-21-19-32(30-29-21)13-6-12-27-24(34)22(28-25(26)35)17-20-7-4-3-5-8-20/h3-5,7-8,19,22H,2,6,9-18H2,1H3,(H,27,34)(H,28,35)/t22-/m0/s1
• InChIKey: FFHUQTLKUZMFOX-QFIPXVFZSA-N
• XLogP: 1.82
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The IUPAC name of (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131942049) is (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

What is the SMILES notation for (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The canonical SMILES for (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is CCSCCC(=O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The InChIKey is FFHUQTLKUZMFOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-2-36-16-9-23(33)31-14-10-26(11-15-31)18-21-19-32(30-29-21)13-6-12-27-24(34)22(28-25(26)35)17-20-7-4-3-5-8-20/h3-5,7-8,19,22H,2,6,9-18H2,1H3,(H,27,34)(H,28,35)/t22-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

(7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 512.68 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-(3-ethylsulfanylpropanoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131942049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).