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

C31H52N6O6 — CID 143355031

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

(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 143355031) has the molecular formula C31H52N6O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 143355031
• Molecular Formula: C31H52N6O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.39
• IUPAC Name: (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C31H52N6O6/c1-18(2)23(28(41)36-13-8-7-9-14-36)34-30(43)35-25(31(4,5)6)29(42)37-17-19(3)15-22(37)27(40)33-21(24(38)26(32)39)16-20-11-10-12-20/h18-23,25H,7-17H2,1-6H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t19-,21?,22+,23+,25-/m1/s1
• InChIKey: ITSZWWYFDHOCJJ-SMKQVBPXSA-N
• XLogP: 1.70
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	1.70
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,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide (CID 143355031) is (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C(C)(C)C)C(=O)N1CCCCC1.

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

The InChIKey is ITSZWWYFDHOCJJ-SMKQVBPXSA-N. The full InChI is InChI=1S/C31H52N6O6/c1-18(2)23(28(41)36-13-8-7-9-14-36)34-30(43)35-25(31(4,5)6)29(42)37-17-19(3)15-22(37)27(40)33-21(24(38)26(32)39)16-20-11-10-12-20/h18-23,25H,7-17H2,1-6H3,(H2,32,39)(H,33,40)(H2,34,35,43)/t19-,21?,22+,23+,25-/m1/s1.

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

(2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 604.79 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]butanoyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143355031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).