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

C33H56N6O6 — CID 153208163

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

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 153208163) has the molecular formula C33H56N6O6 and a molecular weight of 632.85 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 153208163
• Molecular Formula: C33H56N6O6
• Molecular Weight: 632.85 g/mol
• Exact Mass: 632.43
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CCCCC2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C33H56N6O6/c1-19(2)21-14-17-39(23(21)28(42)35-22(18-20-12-13-20)24(40)27(34)41)30(44)26(33(6,7)8)37-31(45)36-25(32(3,4)5)29(43)38-15-10-9-11-16-38/h19-23,25-26H,9-18H2,1-8H3,(H2,34,41)(H,35,42)(H2,36,37,45)/t21?,22?,23-,25+,26+/m0/s1
• InChIKey: WLFZSPGJZUWMHD-MISGTOEXSA-N
• XLogP: 2.34
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.85
LogP ≤ 5	2.34
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-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 153208163) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)C1CCN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2CCCCC2)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

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

The InChIKey is WLFZSPGJZUWMHD-MISGTOEXSA-N. The full InChI is InChI=1S/C33H56N6O6/c1-19(2)21-14-17-39(23(21)28(42)35-22(18-20-12-13-20)24(40)27(34)41)30(44)26(33(6,7)8)37-31(45)36-25(32(3,4)5)29(43)38-15-10-9-11-16-38/h19-23,25-26H,9-18H2,1-8H3,(H2,34,41)(H,35,42)(H2,36,37,45)/t21?,22?,23-,25+,26+/m0/s1.

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

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 632.85 g/mol, XLogP of 2.34, 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-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 153208163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).