(2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide

C24H35N5O3 — CID 163582466

About (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide (PubChem CID 163582466) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide
• PubChem CID: 163582466
• Molecular Formula: C24H35N5O3
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.27
• IUPAC Name: (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide
• SMILES: C=C(NC)C(=O)NC(C(=O)N1C[C@@H](N)C[C@H]1C(=O)/N=C(\CC)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C24H35N5O3/c1-7-18(16-11-9-8-10-12-16)27-22(31)19-13-17(25)14-29(19)23(32)20(24(3,4)5)28-21(30)15(2)26-6/h8-12,17,19-20,26H,2,7,13-14,25H2,1,3-6H3,(H,28,30)/b27-18+/t17-,19-,20?/m0/s1
• InChIKey: GIRWHYZQEOJQDR-IAPHBBBQSA-N
• XLogP: 1.60
• TPSA: 116.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide (CID 163582466) is (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide is C=C(NC)C(=O)NC(C(=O)N1C[C@@H](N)C[C@H]1C(=O)/N=C(\CC)c1ccccc1)C(C)(C)C.

What is the InChIKey of (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide?

The InChIKey is GIRWHYZQEOJQDR-IAPHBBBQSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-7-18(16-11-9-8-10-12-16)27-22(31)19-13-17(25)14-29(19)23(32)20(24(3,4)5)28-21(30)15(2)26-6/h8-12,17,19-20,26H,2,7,13-14,25H2,1,3-6H3,(H,28,30)/b27-18+/t17-,19-,20?/m0/s1.

What are the key properties of (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide?

(2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-amino-1-[3,3-dimethyl-2-[2-(methylamino)prop-2-enoylamino]butanoyl]-N-(1-phenylpropylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163582466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).