tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium

C30H40N8O2S — CID 175396037

About tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium

tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium (PubChem CID 175396037) has the molecular formula C30H40N8O2S and a molecular weight of 576.77 g/mol. Its IUPAC name is tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium.

Molecular Properties

• Compound Name: tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium
• PubChem CID: 175396037
• Molecular Formula: C30H40N8O2S
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.30
• IUPAC Name: tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium
• SMILES: CCC(N[S+]([O-])C(C)(C)C)c1nc(N2CCC[C@H]2C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O
• InChI: InChI=1S/C30H40N8O2S/c1-7-22(35-41(40)30(4,5)6)27-21-17-37(29(39)20(21)16-26(32-27)36-15-9-10-18(36)2)24-12-8-11-23(31-24)28-34-33-25-14-13-19(3)38(25)28/h8,11-12,16,18-19,22,35H,7,9-10,13-15,17H2,1-6H3/t18-,19+,22?,41?/m1/s1
• InChIKey: JPMSIXHUGZFYOW-KVJMATBNSA-N
• XLogP: 4.89
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium?

The IUPAC name of tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium (CID 175396037) is tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium.

What is the SMILES notation for tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium?

The canonical SMILES for tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium is CCC(N[S+]([O-])C(C)(C)C)c1nc(N2CCC[C@H]2C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](C)CC4)n1)C2=O.

What is the InChIKey of tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium?

The InChIKey is JPMSIXHUGZFYOW-KVJMATBNSA-N. The full InChI is InChI=1S/C30H40N8O2S/c1-7-22(35-41(40)30(4,5)6)27-21-17-37(29(39)20(21)16-26(32-27)36-15-9-10-18(36)2)24-12-8-11-23(31-24)28-34-33-25-14-13-19(3)38(25)28/h8,11-12,16,18-19,22,35H,7,9-10,13-15,17H2,1-6H3/t18-,19+,22?,41?/m1/s1.

What are the key properties of tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium?

tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium has a molecular weight of 576.77 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[2-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[(2R)-2-methylpyrrolidin-1-yl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]propylamino]-oxidosulfanium is sourced from PubChem (CID 175396037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).