4-[(1R,2R,5S,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-fluorobenzoic acid

C43H66FN3O4S — CID 139566936

IUPAC4-[(1R,2R,5S,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-fluorobenzoic acid
SMILESC=C(C)C1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H66FN3O4S/c1-29(2)31-13-16-43(28-45-20-8-21-46-23-25-52(50,51)26-24-46)18-17-41(6)33(37(31)43)11-12-36-40(5)19-22-47(30-9-10-32(38(48)49)34(44)27-30)39(3,4)35(40)14-15-42(36,41)7/h9-10,27,31,33,35-37,45H,1,8,11-26,28H2,2-7H3,(H,48,49)/t31?,33-,35+,36-,37-,40+,41-,42-,43-/m1/s1
InChIKeySDZIMHNLCWJAQF-IBFHSJPWSA-N
MW740.08 g/mol
LogP8.06
Rot. Bonds9

About 4-[(1R,2R,5S,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-fluorobenzoic acid

4-[(1R,2R,5S,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-fluorobenzoic acid (PubChem CID 139566936) has the molecular formula C43H66FN3O4S and a molecular weight of 740.08 g/mol. Its IUPAC name is 4-[(1R,2R,5S,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-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1R,2R,5S,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-fluorobenzoic acid
PubChem CID139566936
Molecular FormulaC43H66FN3O4S
Molecular Weight740.08 g/mol
Exact Mass739.48
IUPAC Name4-[(1R,2R,5S,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-fluorobenzoic acid
SMILESC=C(C)C1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H66FN3O4S/c1-29(2)31-13-16-43(28-45-20-8-21-46-23-25-52(50,51)26-24-46)18-17-41(6)33(37(31)43)11-12-36-40(5)19-22-47(30-9-10-32(38(48)49)34(44)27-30)39(3,4)35(40)14-15-42(36,41)7/h9-10,27,31,33,35-37,45H,1,8,11-26,28H2,2-7H3,(H,48,49)/t31?,33-,35+,36-,37-,40+,41-,42-,43-/m1/s1
InChIKeySDZIMHNLCWJAQF-IBFHSJPWSA-N
XLogP8.06
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.08
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,5S,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-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,5S,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-fluorobenzoic acid?
The IUPAC name of 4-[(1R,2R,5S,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-fluorobenzoic acid (CID 139566936) is 4-[(1R,2R,5S,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-fluorobenzoic acid.
What is the SMILES notation for 4-[(1R,2R,5S,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-fluorobenzoic acid?
The canonical SMILES for 4-[(1R,2R,5S,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-fluorobenzoic acid is C=C(C)C1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCN(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1R,2R,5S,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-fluorobenzoic acid?
The InChIKey is SDZIMHNLCWJAQF-IBFHSJPWSA-N. The full InChI is InChI=1S/C43H66FN3O4S/c1-29(2)31-13-16-43(28-45-20-8-21-46-23-25-52(50,51)26-24-46)18-17-41(6)33(37(31)43)11-12-36-40(5)19-22-47(30-9-10-32(38(48)49)34(44)27-30)39(3,4)35(40)14-15-42(36,41)7/h9-10,27,31,33,35-37,45H,1,8,11-26,28H2,2-7H3,(H,48,49)/t31?,33-,35+,36-,37-,40+,41-,42-,43-/m1/s1.
What are the key properties of 4-[(1R,2R,5S,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-fluorobenzoic acid?
4-[(1R,2R,5S,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-fluorobenzoic acid has a molecular weight of 740.08 g/mol, XLogP of 8.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,5S,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-fluorobenzoic acid is sourced from PubChem (CID 139566936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).