1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C25H36N6O3S — CID 131910134

About 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131910134) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

• Compound Name: 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• PubChem CID: 131910134
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• SMILES: CSCC[C@H](N)C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
• InChI: InChI=1S/C25H36N6O3S/c1-35-16-8-22(26)23(32)30-13-9-25(10-14-30)17-20-18-31(29-28-20)12-2-15-34-21-5-3-19(4-6-21)7-11-27-24(25)33/h3-6,18,22H,2,7-17,26H2,1H3,(H,27,33)/t22-/m0/s1
• InChIKey: RBAPBXMDNDMSFB-QFIPXVFZSA-N
• XLogP: 1.65
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The IUPAC name of 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131910134) is 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

What is the SMILES notation for 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The canonical SMILES for 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is CSCC[C@H](N)C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.

What is the InChIKey of 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The InChIKey is RBAPBXMDNDMSFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-35-16-8-22(26)23(32)30-13-9-25(10-14-30)17-20-18-31(29-28-20)12-2-15-34-21-5-3-19(4-6-21)7-11-27-24(25)33/h3-6,18,22H,2,7-17,26H2,1H3,(H,27,33)/t22-/m0/s1.

What are the key properties of 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 500.67 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2S)-2-amino-4-methylsulfanylbutanoyl]spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131910134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).