2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid

C42H67N5O3S — CID 162235028

About 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid

2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid (PubChem CID 162235028) has the molecular formula C42H67N5O3S and a molecular weight of 722.10 g/mol. Its IUPAC name is 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 162235028
• Molecular Formula: C42H67N5O3S
• Molecular Weight: 722.10 g/mol
• Exact Mass: 721.50
• IUPAC Name: 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=C)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C(=O)O)cn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H67N5O3S/c1-29(2)31-12-15-42(28-43-19-9-20-46-22-24-51(8,50)25-23-46)17-16-40(6)32(35(31)42)10-11-34-39(5)18-21-47(37-44-26-30(27-45-37)36(48)49)38(3,4)33(39)13-14-41(34,40)7/h26-27,31-35,43H,1,8-25,28H2,2-7H3,(H,48,49)/t31-,32+,33-,34+,35+,39-,40+,41+,42+/m0/s1
• InChIKey: LXJYMTQMWCYBSZ-CWEWUEBWSA-N
• XLogP: 7.01
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.10
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid (CID 162235028) is 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=C)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ncc(C(=O)O)cn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid?

The InChIKey is LXJYMTQMWCYBSZ-CWEWUEBWSA-N. The full InChI is InChI=1S/C42H67N5O3S/c1-29(2)31-12-15-42(28-43-19-9-20-46-22-24-51(8,50)25-23-46)17-16-40(6)32(35(31)42)10-11-34-39(5)18-21-47(37-44-26-30(27-45-37)36(48)49)38(3,4)33(39)13-14-41(34,40)7/h26-27,31-35,43H,1,8-25,28H2,2-7H3,(H,48,49)/t31-,32+,33-,34+,35+,39-,40+,41+,42+/m0/s1.

What are the key properties of 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid?

2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid has a molecular weight of 722.10 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R,5S,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-5-[[3-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)propylamino]methyl]-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 162235028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).