(2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

C29H52N4O4 — CID 89273440

About (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 89273440) has the molecular formula C29H52N4O4 and a molecular weight of 520.76 g/mol. Its IUPAC name is (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 89273440
• Molecular Formula: C29H52N4O4
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.40
• IUPAC Name: (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)CNC=O
• InChI: InChI=1S/C29H52N4O4/c1-6-7-8-9-10-11-12-13-14-15-18-31-28(36)25-17-16-19-33(25)29(37)24(4)20-26(23(2)3)32(5)27(35)21-30-22-34/h20,22-23,25-26H,6-19,21H2,1-5H3,(H,30,34)(H,31,36)/b24-20+/t25-,26+/m0/s1
• InChIKey: WFFQCBUFYGNRKC-VEBRARSVSA-N
• XLogP: 4.19
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 89273440) is (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCNC(=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)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is WFFQCBUFYGNRKC-VEBRARSVSA-N. The full InChI is InChI=1S/C29H52N4O4/c1-6-7-8-9-10-11-12-13-14-15-18-31-28(36)25-17-16-19-33(25)29(37)24(4)20-26(23(2)3)32(5)27(35)21-30-22-34/h20,22-23,25-26H,6-19,21H2,1-5H3,(H,30,34)(H,31,36)/b24-20+/t25-,26+/m0/s1.

What are the key properties of (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 520.76 g/mol, XLogP of 4.19, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-dodecyl-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).