[3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

C31H46N6O6S — CID 168983479

About [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 168983479) has the molecular formula C31H46N6O6S and a molecular weight of 630.81 g/mol. Its IUPAC name is [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 168983479
• Molecular Formula: C31H46N6O6S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.32
• IUPAC Name: [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCN1c2ccc(N3CCS(=O)(=O)C(CC(N)C(=O)NN)C3)cc2C(CC(C)(C)COC=O)C1c1cccnc1C(C)OC
• InChI: InChI=1S/C31H46N6O6S/c1-6-37-27-10-9-21(36-12-13-44(40,41)22(17-36)15-26(32)30(39)35-33)14-24(27)25(16-31(3,4)18-43-19-38)29(37)23-8-7-11-34-28(23)20(2)42-5/h7-11,14,19-20,22,25-26,29H,6,12-13,15-18,32-33H2,1-5H3,(H,35,39)
• InChIKey: HTUGNCUZNQXTBS-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 170.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate (CID 168983479) is [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is CCN1c2ccc(N3CCS(=O)(=O)C(CC(N)C(=O)NN)C3)cc2C(CC(C)(C)COC=O)C1c1cccnc1C(C)OC.

What is the InChIKey of [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is HTUGNCUZNQXTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O6S/c1-6-37-27-10-9-21(36-12-13-44(40,41)22(17-36)15-26(32)30(39)35-33)14-24(27)25(16-31(3,4)18-43-19-38)29(37)23-8-7-11-34-28(23)20(2)42-5/h7-11,14,19-20,22,25-26,29H,6,12-13,15-18,32-33H2,1-5H3,(H,35,39).

What are the key properties of [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 630.81 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 168983479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).