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

C32H53N5O7S — CID 70331543

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

(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70331543) has the molecular formula C32H53N5O7S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70331543
• Molecular Formula: C32H53N5O7S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.37
• IUPAC Name: (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C=CCCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)NC1(CS(C)(=O)=O)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C32H53N5O7S/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/h6,22-24,26H,1,7-21H2,2-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/t23?,24-,26+/m0/s1
• InChIKey: LPJWYHOARQLRQY-GKZYAJIGSA-N
• XLogP: 2.38
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	2.38
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-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 70331543) is (2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is LPJWYHOARQLRQY-GKZYAJIGSA-N. The full InChI is InChI=1S/C32H53N5O7S/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/h6,22-24,26H,1,7-21H2,2-5H3,(H,33,40)(H,34,39)(H2,35,36,42)/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-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-(but-3-enylamino)-1-cyclobutyl-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 2.38, 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-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70331543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).