(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane

C36H65N5O7S — CID 143105849

About (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane

(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 143105849) has the molecular formula C36H65N5O7S and a molecular weight of 712.01 g/mol. Its IUPAC name is (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 143105849
• Molecular Formula: C36H65N5O7S
• Molecular Weight: 712.01 g/mol
• Exact Mass: 711.46
• IUPAC Name: (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane
• SMILES: C=CCCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C.CC.CC
• InChI: InChI=1S/C32H53N5O7S.2C2H6/c1-6-7-18-33-28(40)25(38)23(20-22-13-11-14-22)34-27(39)24-15-12-19-37(24)29(41)26(31(2,3)4)35-30(42)36-32(21-45(5,43)44)16-9-8-10-17-32;2*1-2/h6,22-24,26H,1,7-21H2,2-5H3,(H,33,40)(H,34,39)(H2,35,36,42);2*1-2H3/t23?,24-,26?;;/m0../s1
• InChIKey: WSXCQCREKQWMRR-GVAHALHOSA-N
• XLogP: 4.43
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.01
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane (CID 143105849) is (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane is C=CCCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C.CC.CC.

What is the InChIKey of (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is WSXCQCREKQWMRR-GVAHALHOSA-N. The full InChI is InChI=1S/C32H53N5O7S.2C2H6/c1-6-7-18-33-28(40)25(38)23(20-22-13-11-14-22)34-27(39)24-15-12-19-37(24)29(41)26(31(2,3)4)35-30(42)36-32(21-45(5,43)44)16-9-8-10-17-32;2*1-2/h6,22-24,26H,1,7-21H2,2-5H3,(H,33,40)(H,34,39)(H2,35,36,42);2*1-2H3/t23?,24-,26?;;/m0../s1.

What are the key properties of (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane?

(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 712.01 g/mol, XLogP of 4.43, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143105849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).