(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene

C38H67N5O5 — CID 159378140

About (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene (PubChem CID 159378140) has the molecular formula C38H67N5O5 and a molecular weight of 673.98 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene.

Molecular Properties

• Compound Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene
• PubChem CID: 159378140
• Molecular Formula: C38H67N5O5
• Molecular Weight: 673.98 g/mol
• Exact Mass: 673.51
• IUPAC Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NCCO.CC(C)C.CC(C)N1CCCCC1.Cc1ccccc1
• InChI: InChI=1S/C19H32N4O5.C8H17N.C7H8.C4H10/c1-13(2)16(22(4)17(26)11-20-12-25)10-14(3)19(28)23-8-5-6-15(23)18(27)21-7-9-24;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-4(2)3/h10,12-13,15-16,24H,5-9,11H2,1-4H3,(H,20,25)(H,21,27);8H,3-7H2,1-2H3;2-6H,1H3;4H,1-3H3/b14-10+;;;/t15-,16+;;;/m0.../s1
• InChIKey: LKOPLXOCWJSPMZ-WTEJBIBYSA-N
• XLogP: 4.80
• TPSA: 122.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.98
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene?

The IUPAC name of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene (CID 159378140) is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene.

What is the SMILES notation for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene?

The canonical SMILES for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)NCCO.CC(C)C.CC(C)N1CCCCC1.Cc1ccccc1.

What is the InChIKey of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene?

The InChIKey is LKOPLXOCWJSPMZ-WTEJBIBYSA-N. The full InChI is InChI=1S/C19H32N4O5.C8H17N.C7H8.C4H10/c1-13(2)16(22(4)17(26)11-20-12-25)10-14(3)19(28)23-8-5-6-15(23)18(27)21-7-9-24;1-8(2)9-6-4-3-5-7-9;1-7-5-3-2-4-6-7;1-4(2)3/h10,12-13,15-16,24H,5-9,11H2,1-4H3,(H,20,25)(H,21,27);8H,3-7H2,1-2H3;2-6H,1H3;4H,1-3H3/b14-10+;;;/t15-,16+;;;/m0.../s1.

What are the key properties of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene?

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene has a molecular weight of 673.98 g/mol, XLogP of 4.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxyethyl)pyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine;toluene is sourced from PubChem (CID 159378140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).