(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C32H54N6O6 — CID 143355062

About (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143355062) has the molecular formula C32H54N6O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143355062
• Molecular Formula: C32H54N6O6
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.41
• IUPAC Name: (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C32H54N6O6/c1-18(2)21-13-16-38(24(21)28(41)34-22(25(39)27(33)40)17-20-11-10-12-20)30(43)26(32(5,6)7)36-31(44)35-23(19(3)4)29(42)37-14-8-9-15-37/h18-24,26H,8-17H2,1-7H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t21-,22?,23+,24+,26-/m1/s1
• InChIKey: WEPWSSRUQZGQLW-SAMWXWGISA-N
• XLogP: 1.95
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	1.95
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,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143355062) is (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCCC1.

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

The InChIKey is WEPWSSRUQZGQLW-SAMWXWGISA-N. The full InChI is InChI=1S/C32H54N6O6/c1-18(2)21-13-16-38(24(21)28(41)34-22(25(39)27(33)40)17-20-11-10-12-20)30(43)26(32(5,6)7)36-31(44)35-23(19(3)4)29(42)37-14-8-9-15-37/h18-24,26H,8-17H2,1-7H3,(H2,33,40)(H,34,41)(H2,35,36,44)/t21-,22?,23+,24+,26-/m1/s1.

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

(2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 618.82 g/mol, XLogP of 1.95, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143355062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).