tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

C37H57ClN8O3S3 — CID 174025277

About tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium

tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (PubChem CID 174025277) has the molecular formula C37H57ClN8O3S3 and a molecular weight of 793.57 g/mol. Its IUPAC name is tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
• PubChem CID: 174025277
• Molecular Formula: C37H57ClN8O3S3
• Molecular Weight: 793.57 g/mol
• Exact Mass: 792.34
• IUPAC Name: tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
• SMILES: CC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(C(N)=O)c3Cl)c(NC3CC[C@@H](N[S+]([O-])C(C)(C)C)C34CCNCC4)n1)CC2
• InChI: InChI=1S/C37H57ClN8O3S3/c1-34(2,3)51(48)44-26-11-8-14-36(26)17-21-46(22-18-36)29-23-41-33(50-25-10-7-9-24(30(25)38)31(39)47)32(43-29)42-27-12-13-28(45-52(49)35(4,5)6)37(27)15-19-40-20-16-37/h7,9-10,23,26-28,40,44-45H,8,11-22H2,1-6H3,(H2,39,47)(H,42,43)/t26-,27?,28-,51?,52?/m1/s1
• InChIKey: MWLORFJXBVZCQI-OYAIXMDZSA-N
• XLogP: 5.94
• TPSA: 166.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.57
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The IUPAC name of tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium (CID 174025277) is tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1CCCC12CCN(c1cnc(Sc3cccc(C(N)=O)c3Cl)c(NC3CC[C@@H](N[S+]([O-])C(C)(C)C)C34CCNCC4)n1)CC2.

What is the InChIKey of tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

The InChIKey is MWLORFJXBVZCQI-OYAIXMDZSA-N. The full InChI is InChI=1S/C37H57ClN8O3S3/c1-34(2,3)51(48)44-26-11-8-14-36(26)17-21-46(22-18-36)29-23-41-33(50-25-10-7-9-24(30(25)38)31(39)47)32(43-29)42-27-12-13-28(45-52(49)35(4,5)6)37(27)15-19-40-20-16-37/h7,9-10,23,26-28,40,44-45H,8,11-22H2,1-6H3,(H2,39,47)(H,42,43)/t26-,27?,28-,51?,52?/m1/s1.

What are the key properties of tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium?

tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium has a molecular weight of 793.57 g/mol, XLogP of 5.94, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(4R)-8-[6-[[(4R)-4-[[tert-butyl(oxido)sulfonio]amino]-8-azaspiro[4.5]decan-1-yl]amino]-5-(3-carbamoyl-2-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174025277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).