N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane

C33H67N5O5S — CID 142268407

About N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane

N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane (PubChem CID 142268407) has the molecular formula C33H67N5O5S and a molecular weight of 646.00 g/mol. Its IUPAC name is N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 142268407
• Molecular Formula: C33H67N5O5S
• Molecular Weight: 646.00 g/mol
• Exact Mass: 645.49
• IUPAC Name: N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane
• SMILES: CC.CC.CCC.CCC(C)(C)NC(=O)NC(C(=O)N1CCC(C(C)C)C1C(=O)NC(SC(C)C)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C26H47N5O5S.C3H8.2C2H6/c1-11-26(9,10)30-24(36)28-19(25(6,7)8)23(35)31-13-12-16(14(2)3)17(31)21(34)29-22(37-15(4)5)18(32)20(27)33;1-3-2;2*1-2/h14-17,19,22H,11-13H2,1-10H3,(H2,27,33)(H,29,34)(H2,28,30,36);3H2,1-2H3;2*1-2H3
• InChIKey: QWWJXMOJIOBYMZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane (CID 142268407) is N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane is CC.CC.CCC.CCC(C)(C)NC(=O)NC(C(=O)N1CCC(C(C)C)C1C(=O)NC(SC(C)C)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is QWWJXMOJIOBYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5O5S.C3H8.2C2H6/c1-11-26(9,10)30-24(36)28-19(25(6,7)8)23(35)31-13-12-16(14(2)3)17(31)21(34)29-22(37-15(4)5)18(32)20(27)33;1-3-2;2*1-2/h14-17,19,22H,11-13H2,1-10H3,(H2,27,33)(H,29,34)(H2,28,30,36);3H2,1-2H3;2*1-2H3.

What are the key properties of N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane?

N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 646.00 g/mol, XLogP of 5.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,3-dioxo-1-propan-2-ylsulfanylpropyl)-1-[3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 142268407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).