(2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

C24H43N5O4 — CID 123324089

About (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 123324089) has the molecular formula C24H43N5O4 and a molecular weight of 465.64 g/mol. Its IUPAC name is (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 123324089
• Molecular Formula: C24H43N5O4
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.33
• IUPAC Name: (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)CCCNC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)CNC=O
• InChI: InChI=1S/C24H43N5O4/c1-7-28(8-2)13-10-12-26-23(32)20-11-9-14-29(20)24(33)19(5)15-21(18(3)4)27(6)22(31)16-25-17-30/h15,17-18,20-21H,7-14,16H2,1-6H3,(H,25,30)(H,26,32)/t20-,21+/m0/s1
• InChIKey: ZGANRFIHBAQBGM-LEWJYISDSA-N
• XLogP: 1.00
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	1.00
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)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 123324089) is (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is CCN(CC)CCCNC(=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-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZGANRFIHBAQBGM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H43N5O4/c1-7-28(8-2)13-10-12-26-23(32)20-11-9-14-29(20)24(33)19(5)15-21(18(3)4)27(6)22(31)16-25-17-30/h15,17-18,20-21H,7-14,16H2,1-6H3,(H,25,30)(H,26,32)/t20-,21+/m0/s1.

What are the key properties of (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 465.64 g/mol, XLogP of 1.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-(diethylamino)propyl]-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).