(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C34H58N6O6 — CID 143101724

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

(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143101724) has the molecular formula C34H58N6O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143101724
• Molecular Formula: C34H58N6O6
• Molecular Weight: 646.87 g/mol
• Exact Mass: 646.44
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CCCCC2)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C34H58N6O6/c1-20(2)22-18-24(29(43)36-23(25(41)28(35)42)17-21-13-12-14-21)40(19-22)31(45)27(34(6,7)8)38-32(46)37-26(33(3,4)5)30(44)39-15-10-9-11-16-39/h20-24,26-27H,9-19H2,1-8H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t22-,23?,24+,26-,27-/m1/s1
• InChIKey: UYZQVNCQWOEDRK-GTXSFOOYSA-N
• XLogP: 2.73
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.87
LogP ≤ 5	2.73
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,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143101724) is (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CCCCC2)C(C)(C)C)C(C)(C)C)C1.

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

The InChIKey is UYZQVNCQWOEDRK-GTXSFOOYSA-N. The full InChI is InChI=1S/C34H58N6O6/c1-20(2)22-18-24(29(43)36-23(25(41)28(35)42)17-21-13-12-14-21)40(19-22)31(45)27(34(6,7)8)38-32(46)37-26(33(3,4)5)30(44)39-15-10-9-11-16-39/h20-24,26-27H,9-19H2,1-8H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t22-,23?,24+,26-,27-/m1/s1.

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

(2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 646.87 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).