3,3-dimethyl-5-oxo-5-[(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]pentanoic acid

C44H75N3O4S — CID 158501565

About 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid

3,3-dimethyl-5-oxo-5-[(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]pentanoic acid (PubChem CID 158501565) has the molecular formula C44H75N3O4S and a molecular weight of 742.17 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid
• PubChem CID: 158501565
• Molecular Formula: C44H75N3O4S
• Molecular Weight: 742.17 g/mol
• Exact Mass: 741.55
• IUPAC Name: 3,3-dimethyl-5-oxo-5-[(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]pentanoic 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(C(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H75N3O4S/c1-31(2)32-14-17-44(30-45-21-11-22-46-24-26-52(10,51)27-25-46)19-18-42(8)33(38(32)44)12-13-35-41(7)20-23-47(36(48)28-39(3,4)29-37(49)50)40(5,6)34(41)15-16-43(35,42)9/h32-35,38,45H,1,10-30H2,2-9H3,(H,49,50)/t32-,33+,34-,35+,38+,41-,42+,43+,44+/m0/s1
• InChIKey: VODMPZRHFCUONP-PYUIBNOVSA-N
• XLogP: 7.74
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.17
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid?

The IUPAC name of 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid (CID 158501565) is 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid.

What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid?

The canonical SMILES for 3,3-dimethyl-5-oxo-5-[(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]pentanoic 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(C(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid?

The InChIKey is VODMPZRHFCUONP-PYUIBNOVSA-N. The full InChI is InChI=1S/C44H75N3O4S/c1-31(2)32-14-17-44(30-45-21-11-22-46-24-26-52(10,51)27-25-46)19-18-42(8)33(38(32)44)12-13-35-41(7)20-23-47(36(48)28-39(3,4)29-37(49)50)40(5,6)34(41)15-16-43(35,42)9/h32-35,38,45H,1,10-30H2,2-9H3,(H,49,50)/t32-,33+,34-,35+,38+,41-,42+,43+,44+/m0/s1.

What are the key properties of 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid?

3,3-dimethyl-5-oxo-5-[(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]pentanoic acid has a molecular weight of 742.17 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-5-oxo-5-[(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]pentanoic acid is sourced from PubChem (CID 158501565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).