2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide

C122H213F3N10O15S4-2 — CID 157391965

About 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide

2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide (PubChem CID 157391965) has the molecular formula C122H213F3N10O15S4-2 and a molecular weight of 2245.36 g/mol. Its IUPAC name is 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 157391965
• Molecular Formula: C122H213F3N10O15S4-2
• Molecular Weight: 2245.36 g/mol
• Exact Mass: 2243.51
• IUPAC Name: 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide
• SMILES: CC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(=O)N1CCCCC1.CC(=O)C1CC(O)CN1C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[O-].CC(=O)C1CCCN(C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[O-])C1.CC(=O)c1cnc(NC(=O)N[C@@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)nc1C(F)(F)F
• InChI: InChI=1S/C31H49F3N4O4S.C31H56N2O4S.C30H54N2O5S.C30H56N2O2S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-43-19-26(28(40)41)36-30(42)38-29-35-18-25(24(6)39)27(37-29)31(32,33)34;1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)18-20-38-22-29(30(35)36)32-31(37)33-19-10-17-28(21-33)27(6)34;1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-38-20-27(29(35)36)31-30(37)32-19-26(34)18-28(32)25(6)33;1-24(2)13-10-14-25(3)15-11-16-26(4)17-12-18-27(5)19-22-35-23-29(28(6)33)31-30(34)32-20-8-7-9-21-32/h16,18,20-22,26H,7-15,17,19H2,1-6H3,(H,40,41)(H2,35,36,37,38,42);18,23-25,28-29H,7-17,19-22H2,1-6H3,(H,32,37)(H,35,36);16,21-23,26-28,34H,7-15,17-20H2,1-6H3,(H,31,37)(H,35,36);19,24-26,29H,7-18,20-23H2,1-6H3,(H,31,34)/p-2/b23-16+;26-18+;24-16+;27-19+/t21?,22?,26-;;;/m0.../s1
• InChIKey: BMCPBUJQMBCNIX-JARXMBMYSA-L
• XLogP: 27.84
• TPSA: 370.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 76
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2245.36
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide (CID 157391965) is 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide is CC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(=O)N1CCCCC1.CC(=O)C1CC(O)CN1C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[O-].CC(=O)C1CCCN(C(=O)NC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[O-])C1.CC(=O)c1cnc(NC(=O)N[C@@H](CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O)nc1C(F)(F)F.

What is the InChIKey of 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide?

The InChIKey is BMCPBUJQMBCNIX-JARXMBMYSA-L. The full InChI is InChI=1S/C31H49F3N4O4S.C31H56N2O4S.C30H54N2O5S.C30H56N2O2S/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-43-19-26(28(40)41)36-30(42)38-29-35-18-25(24(6)39)27(37-29)31(32,33)34;1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)18-20-38-22-29(30(35)36)32-31(37)33-19-10-17-28(21-33)27(6)34;1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-38-20-27(29(35)36)31-30(37)32-19-26(34)18-28(32)25(6)33;1-24(2)13-10-14-25(3)15-11-16-26(4)17-12-18-27(5)19-22-35-23-29(28(6)33)31-30(34)32-20-8-7-9-21-32/h16,18,20-22,26H,7-15,17,19H2,1-6H3,(H,40,41)(H2,35,36,37,38,42);18,23-25,28-29H,7-17,19-22H2,1-6H3,(H,32,37)(H,35,36);16,21-23,26-28,34H,7-15,17-20H2,1-6H3,(H,31,37)(H,35,36);19,24-26,29H,7-18,20-23H2,1-6H3,(H,31,34)/p-2/b23-16+;26-18+;24-16+;27-19+/t21?,22?,26-;;;/m0.../s1.

What are the key properties of 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide?

2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide has a molecular weight of 2245.36 g/mol, XLogP of 27.84, 76 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 157391965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).