(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

C36H55N5O6 — CID 143360404

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143360404) has the molecular formula C36H55N5O6 and a molecular weight of 653.87 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143360404
• Molecular Formula: C36H55N5O6
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.42
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)NC(C(=O)N1CC(C)C(C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C36H55N5O6/c1-20(2)27-22(5)19-41(29(27)33(45)38-25(18-24-14-15-24)30(43)32(37)44)34(46)31(36(6,7)8)40-35(47)39-28(21(3)4)26(42)17-16-23-12-10-9-11-13-23/h9-13,20-22,24-25,27-29,31H,14-19H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t22?,25?,27?,28?,29-,31?/m0/s1
• InChIKey: KPMFOXGONSFNNS-GVPJDZDCSA-N
• XLogP: 3.39
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143360404) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C(NC(=O)NC(C(=O)N1CC(C)C(C(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C)C(=O)CCc1ccccc1.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is KPMFOXGONSFNNS-GVPJDZDCSA-N. The full InChI is InChI=1S/C36H55N5O6/c1-20(2)27-22(5)19-41(29(27)33(45)38-25(18-24-14-15-24)30(43)32(37)44)34(46)31(36(6,7)8)40-35(47)39-28(21(3)4)26(42)17-16-23-12-10-9-11-13-23/h9-13,20-22,24-25,27-29,31H,14-19H2,1-8H3,(H2,37,44)(H,38,45)(H2,39,40,47)/t22?,25?,27?,28?,29-,31?/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 653.87 g/mol, XLogP of 3.39, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-[(2-methyl-4-oxo-6-phenylhexan-3-yl)carbamoylamino]butanoyl]-4-methyl-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143360404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).