5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile

C43H67N5O2S — CID 145428862

About 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile

5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile (PubChem CID 145428862) has the molecular formula C43H67N5O2S and a molecular weight of 718.11 g/mol. Its IUPAC name is 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile
• PubChem CID: 145428862
• Molecular Formula: C43H67N5O2S
• Molecular Weight: 718.11 g/mol
• Exact Mass: 717.50
• IUPAC Name: 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)N(c6ccc(C#N)nc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C43H67N5O2S/c1-31(2)34-12-17-43(30-45-21-9-22-47-24-26-51(49,50)27-25-47)19-18-42(8)40(6)15-13-35-38(3,4)48(33-11-10-32(28-44)46-29-33)23-20-39(35,5)36(40)14-16-41(42,7)37(34)43/h10-11,29,34-37,45H,1,9,12-27,30H2,2-8H3/t34-,35-,36+,37+,39-,40+,41+,42-,43+/m0/s1
• InChIKey: ZGXZGLJVUPKCRS-YPMQVQLESA-N
• XLogP: 7.88
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.11
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile (CID 145428862) is 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile is C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)N(c6ccc(C#N)nc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile?

The InChIKey is ZGXZGLJVUPKCRS-YPMQVQLESA-N. The full InChI is InChI=1S/C43H67N5O2S/c1-31(2)34-12-17-43(30-45-21-9-22-47-24-26-51(49,50)27-25-47)19-18-42(8)40(6)15-13-35-38(3,4)48(33-11-10-32(28-44)46-29-33)23-20-39(35,5)36(40)14-16-41(42,7)37(34)43/h10-11,29,34-37,45H,1,9,12-27,30H2,2-8H3/t34-,35-,36+,37+,39-,40+,41+,42-,43+/m0/s1.

What are the key properties of 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile?

5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile has a molecular weight of 718.11 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S,5S,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,10,14,18,18-hexamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 145428862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).