2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid

C45H75N3O5S — CID 145428737

About 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 145428737) has the molecular formula C45H75N3O5S and a molecular weight of 770.18 g/mol. Its IUPAC name is 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid
• PubChem CID: 145428737
• Molecular Formula: C45H75N3O5S
• Molecular Weight: 770.18 g/mol
• Exact Mass: 769.54
• IUPAC Name: 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid
• SMILES: C=C(C)[C@@H]1CCC2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(C(=O)CC6(CC(=O)O)CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H75N3O5S/c1-32(2)33-13-18-45(31-46-22-10-23-47-25-27-54(52,53)28-26-47)20-19-42(6)34(39(33)45)11-12-36-41(5)21-24-48(40(3,4)35(41)14-17-43(36,42)7)37(49)29-44(30-38(50)51)15-8-9-16-44/h33-36,39,46H,1,8-31H2,2-7H3,(H,50,51)/t33-,34+,35-,36+,39+,41-,42+,43+,45?/m0/s1
• InChIKey: RQQBSPINRZUTNS-FTGOXYRVSA-N
• XLogP: 7.97
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.18
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid (CID 145428737) is 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid.

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

The canonical SMILES for 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid is C=C(C)[C@@H]1CCC2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(C(=O)CC6(CC(=O)O)CCCC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

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

The InChIKey is RQQBSPINRZUTNS-FTGOXYRVSA-N. The full InChI is InChI=1S/C45H75N3O5S/c1-32(2)33-13-18-45(31-46-22-10-23-47-25-27-54(52,53)28-26-47)20-19-42(6)34(39(33)45)11-12-36-41(5)21-24-48(40(3,4)35(41)14-17-43(36,42)7)37(49)29-44(30-38(50)51)15-8-9-16-44/h33-36,39,46H,1,8-31H2,2-7H3,(H,50,51)/t33-,34+,35-,36+,39+,41-,42+,43+,45?/m0/s1.

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

2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 770.18 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(1R,2R,8R,9R,10R,13R,14R,19R)-5-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 145428737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).