1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

C30H44N6O6S — CID 67562432

About 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide

1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 67562432) has the molecular formula C30H44N6O6S and a molecular weight of 616.79 g/mol. Its IUPAC name is 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 67562432
• Molecular Formula: C30H44N6O6S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.30
• IUPAC Name: 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1)c1cccs1
• InChI: InChI=1S/C30H44N6O6S/c1-35(2)30(42)25(22-11-7-15-43-22)34-23(37)17-32-28(40)26(38)20(16-18-12-13-18)33-27(39)21-10-6-14-36(21)29(41)24(31)19-8-4-3-5-9-19/h7,11,15,18-21,24-25H,3-6,8-10,12-14,16-17,31H2,1-2H3,(H,32,40)(H,33,39)(H,34,37)
• InChIKey: FPOJOCZQLAZGKZ-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide (CID 67562432) is 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide is CN(C)C(=O)C(NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1)c1cccs1.

What is the InChIKey of 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FPOJOCZQLAZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6S/c1-35(2)30(42)25(22-11-7-15-43-22)34-23(37)17-32-28(40)26(38)20(16-18-12-13-18)33-27(39)21-10-6-14-36(21)29(41)24(31)19-8-4-3-5-9-19/h7,11,15,18-21,24-25H,3-6,8-10,12-14,16-17,31H2,1-2H3,(H,32,40)(H,33,39)(H,34,37).

What are the key properties of 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide?

1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-2-cyclohexylacetyl)-N-[1-cyclopropyl-4-[[2-[[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67562432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).