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

C40H77N5O4 — CID 159095057

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

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (PubChem CID 159095057) has the molecular formula C40H77N5O4 and a molecular weight of 692.09 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• PubChem CID: 159095057
• Molecular Formula: C40H77N5O4
• Molecular Weight: 692.09 g/mol
• Exact Mass: 691.60
• IUPAC Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• SMILES: CC(C)C.CC(C)N1CCCCC1.CCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
• InChI: InChI=1S/C28H50N4O4.C8H17N.C4H10/c1-6-7-8-9-10-11-12-13-14-17-30-27(35)24-16-15-18-32(24)28(36)23(4)19-25(22(2)3)31(5)26(34)20-29-21-33;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h19,21-22,24-25H,6-18,20H2,1-5H3,(H,29,33)(H,30,35);8H,3-7H2,1-2H3;4H,1-3H3/b23-19+;;/t24-,25+;;/m0../s1
• InChIKey: KCODYSMHXSUSPN-XXQXYXLGSA-N
• XLogP: 7.34
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.09
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The IUPAC name of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (CID 159095057) is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

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

The canonical SMILES for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is CC(C)C.CC(C)N1CCCCC1.CCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O.

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

The InChIKey is KCODYSMHXSUSPN-XXQXYXLGSA-N. The full InChI is InChI=1S/C28H50N4O4.C8H17N.C4H10/c1-6-7-8-9-10-11-12-13-14-17-30-27(35)24-16-15-18-32(24)28(36)23(4)19-25(22(2)3)31(5)26(34)20-29-21-33;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h19,21-22,24-25H,6-18,20H2,1-5H3,(H,29,33)(H,30,35);8H,3-7H2,1-2H3;4H,1-3H3/b23-19+;;/t24-,25+;;/m0../s1.

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

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine has a molecular weight of 692.09 g/mol, XLogP of 7.34, 19 rotatable bonds, 2 hydrogen bond donors, and 5 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-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is sourced from PubChem (CID 159095057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).