(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C31H52N6O6 — CID 143314654

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143314654) has the molecular formula C31H52N6O6 and a molecular weight of 604.79 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143314654
• Molecular Formula: C31H52N6O6
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.39
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C31H52N6O6/c1-30(2,3)22(18-36-15-8-7-14-23(36)38)34-29(43)35-25(31(4,5)6)28(42)37-16-10-13-21(37)27(41)33-20(24(39)26(32)40)17-19-11-9-12-19/h19-22,25H,7-18H2,1-6H3,(H2,32,40)(H,33,41)(H2,34,35,43)/t20?,21-,22+,25+/m0/s1
• InChIKey: ZDJHVRZEDFXULD-UHOARXMQSA-N
• XLogP: 1.85
• 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	1.85
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-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143314654) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CN1CCCCC1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZDJHVRZEDFXULD-UHOARXMQSA-N. The full InChI is InChI=1S/C31H52N6O6/c1-30(2,3)22(18-36-15-8-7-14-23(36)38)34-29(43)35-25(31(4,5)6)28(42)37-16-10-13-21(37)27(41)33-20(24(39)26(32)40)17-19-11-9-12-19/h19-22,25H,7-18H2,1-6H3,(H2,32,40)(H,33,41)(H2,34,35,43)/t20?,21-,22+,25+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 604.79 g/mol, XLogP of 1.85, 11 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-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143314654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).