2-methyl-2-[[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]acetyl]amino]propanoic acid

C43H74N4O4S — CID 159131264

About 2-methyl-2-[[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]acetyl]amino]propanoic acid

2-methyl-2-[[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]acetyl]amino]propanoic acid (PubChem CID 159131264) has the molecular formula C43H74N4O4S and a molecular weight of 743.16 g/mol. Its IUPAC name is 2-methyl-2-[[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]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[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]acetyl]amino]propanoic acid
• PubChem CID: 159131264
• Molecular Formula: C43H74N4O4S
• Molecular Weight: 743.16 g/mol
• Exact Mass: 742.54
• IUPAC Name: 2-methyl-2-[[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]acetyl]amino]propanoic 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(CC(=O)NC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H74N4O4S/c1-30(2)31-14-17-43(29-44-21-11-22-46-24-26-52(10,51)27-25-46)19-18-41(8)32(36(31)43)12-13-34-40(7)20-23-47(28-35(48)45-38(3,4)37(49)50)39(5,6)33(40)15-16-42(34,41)9/h31-34,36,44H,1,10-29H2,2-9H3,(H,45,48)(H,49,50)/t31-,32+,33-,34+,36+,40-,41+,42+,43+/m0/s1
• InChIKey: VOVAHLHKJHFKEW-NDFZCZEWSA-N
• XLogP: 6.30
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[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]acetyl]amino]propanoic acid?

The IUPAC name of 2-methyl-2-[[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]acetyl]amino]propanoic acid (CID 159131264) is 2-methyl-2-[[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]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[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]acetyl]amino]propanoic acid?

The canonical SMILES for 2-methyl-2-[[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]acetyl]amino]propanoic 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(CC(=O)NC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-methyl-2-[[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]acetyl]amino]propanoic acid?

The InChIKey is VOVAHLHKJHFKEW-NDFZCZEWSA-N. The full InChI is InChI=1S/C43H74N4O4S/c1-30(2)31-14-17-43(29-44-21-11-22-46-24-26-52(10,51)27-25-46)19-18-41(8)32(36(31)43)12-13-34-40(7)20-23-47(28-35(48)45-38(3,4)37(49)50)39(5,6)33(40)15-16-42(34,41)9/h31-34,36,44H,1,10-29H2,2-9H3,(H,45,48)(H,49,50)/t31-,32+,33-,34+,36+,40-,41+,42+,43+/m0/s1.

What are the key properties of 2-methyl-2-[[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]acetyl]amino]propanoic acid?

2-methyl-2-[[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]acetyl]amino]propanoic acid has a molecular weight of 743.16 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[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]acetyl]amino]propanoic acid is sourced from PubChem (CID 159131264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).