3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane

C49H76ClN5O11S — CID 144648014

About 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane

3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane (PubChem CID 144648014) has the molecular formula C49H76ClN5O11S and a molecular weight of 978.69 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane.

Molecular Properties

• Compound Name: 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane
• PubChem CID: 144648014
• Molecular Formula: C49H76ClN5O11S
• Molecular Weight: 978.69 g/mol
• Exact Mass: 977.50
• IUPAC Name: 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane
• SMILES: CCC.CNC(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)CCSC1CC(=O)N(C)C1=O.NC(=O)C1CCCCC1
• InChI: InChI=1S/C27H37ClN2O5.C12H18N2O5S.C7H13NO.C3H8/c1-17(14-19-10-11-21(28)23(15-19)33-5)8-6-7-9-20-16-22(34-26(32)30-20)18(2)25-27(3,35-25)13-12-24(31)29-4;1-7(12(18)19)13(2)9(15)4-5-20-8-6-10(16)14(3)11(8)17;8-7(9)6-4-2-1-3-5-6;1-3-2/h6-8,10-11,15,18,20,22,25H,9,12-14,16H2,1-5H3,(H,29,31)(H,30,32);7-8H,4-6H2,1-3H3,(H,18,19);6H,1-5H2,(H2,8,9);3H2,1-2H3/b7-6+,17-8+;;;/t18-,20?,22?,25+,27+;7-,8?;;/m10../s1
• InChIKey: FBQZESXZJYXPKY-VLVBYWPZSA-N
• XLogP: 7.24
• TPSA: 227.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.69
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane?

The IUPAC name of 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane (CID 144648014) is 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane.

What is the SMILES notation for 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane?

The canonical SMILES for 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane is CCC.CNC(=O)CC[C@]1(C)O[C@H]1[C@H](C)C1CC(C/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)CCSC1CC(=O)N(C)C1=O.NC(=O)C1CCCCC1.

What is the InChIKey of 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane?

The InChIKey is FBQZESXZJYXPKY-VLVBYWPZSA-N. The full InChI is InChI=1S/C27H37ClN2O5.C12H18N2O5S.C7H13NO.C3H8/c1-17(14-19-10-11-21(28)23(15-19)33-5)8-6-7-9-20-16-22(34-26(32)30-20)18(2)25-27(3,35-25)13-12-24(31)29-4;1-7(12(18)19)13(2)9(15)4-5-20-8-6-10(16)14(3)11(8)17;8-7(9)6-4-2-1-3-5-6;1-3-2/h6-8,10-11,15,18,20,22,25H,9,12-14,16H2,1-5H3,(H,29,31)(H,30,32);7-8H,4-6H2,1-3H3,(H,18,19);6H,1-5H2,(H2,8,9);3H2,1-2H3/b7-6+,17-8+;;;/t18-,20?,22?,25+,27+;7-,8?;;/m10../s1.

What are the key properties of 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane?

3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane has a molecular weight of 978.69 g/mol, XLogP of 7.24, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane is sourced from PubChem (CID 144648014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).