N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane

C29H49F2N5O5 — CID 143315906

About N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane

N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane (PubChem CID 143315906) has the molecular formula C29H49F2N5O5 and a molecular weight of 585.74 g/mol. Its IUPAC name is N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 143315906
• Molecular Formula: C29H49F2N5O5
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.37
• IUPAC Name: N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane
• SMILES: CC1(NC(=O)NC(C(=O)N2CCCC2C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)C(C)(C)C)CCCCC1.CCC
• InChI: InChI=1S/C26H41F2N5O5.C3H8/c1-24(2,3)19(31-23(38)32-25(4)10-6-5-7-11-25)22(37)33-12-8-9-17(33)21(36)30-16(18(34)20(29)35)13-15-14-26(15,27)28;1-3-2/h15-17,19H,5-14H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,38);3H2,1-2H3
• InChIKey: JNMHRTFUEXDCON-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane (CID 143315906) is N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane is CC1(NC(=O)NC(C(=O)N2CCCC2C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)C(C)(C)C)CCCCC1.CCC.

What is the InChIKey of N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is JNMHRTFUEXDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F2N5O5.C3H8/c1-24(2,3)19(31-23(38)32-25(4)10-6-5-7-11-25)22(37)33-12-8-9-17(33)21(36)30-16(18(34)20(29)35)13-15-14-26(15,27)28;1-3-2/h15-17,19H,5-14H2,1-4H3,(H2,29,35)(H,30,36)(H2,31,32,38);3H2,1-2H3.

What are the key properties of N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 585.74 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 143315906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).