[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate

C29H41N5O8 — CID 143362436

About [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate

[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 143362436) has the molecular formula C29H41N5O8 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 143362436
• Molecular Formula: C29H41N5O8
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.30
• IUPAC Name: [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)ONC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C29H41N5O8/c1-29(2,3)24(32-28(40)31-16-22(35)41-17-19-9-5-4-6-10-19)26(38)34-14-8-13-21(34)27(39)42-33-20(23(36)25(30)37)15-18-11-7-12-18/h4-6,9-10,18,20-21,24,33H,7-8,11-17H2,1-3H3,(H2,30,37)(H2,31,32,40)/t20?,21-,24?/m0/s1
• InChIKey: RJJXPHIVEKUOTA-DQBMGFJSSA-N
• XLogP: 1.10
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate (CID 143362436) is [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate is CC(C)(C)C(NC(=O)NCC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)ONC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is RJJXPHIVEKUOTA-DQBMGFJSSA-N. The full InChI is InChI=1S/C29H41N5O8/c1-29(2,3)24(32-28(40)31-16-22(35)41-17-19-9-5-4-6-10-19)26(38)34-14-8-13-21(34)27(39)42-33-20(23(36)25(30)37)15-18-11-7-12-18/h4-6,9-10,18,20-21,24,33H,7-8,11-17H2,1-3H3,(H2,30,37)(H2,31,32,40)/t20?,21-,24?/m0/s1.

What are the key properties of [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate?

[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 1.10, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)amino] (2S)-1-[3,3-dimethyl-2-[(2-oxo-2-phenylmethoxyethyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 143362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).