N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane

C32H54F3N5O6S — CID 143106006

About N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane

N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane (PubChem CID 143106006) has the molecular formula C32H54F3N5O6S and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 143106006
• Molecular Formula: C32H54F3N5O6S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.37
• IUPAC Name: N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane
• SMILES: CC(C)(C)C(NC(=O)NC1(C2CCCCS2=O)CCCCC1)C(=O)N1CCCC1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O.CCC
• InChI: InChI=1S/C29H46F3N5O6S.C3H8/c1-27(2,3)22(35-26(42)36-28(13-6-4-7-14-28)20-11-5-8-17-44(20)43)25(41)37-16-9-10-19(37)24(40)34-18(21(38)23(33)39)12-15-29(30,31)32;1-3-2/h18-20,22H,4-17H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42);3H2,1-2H3
• InChIKey: RDQAJEXGQREHDG-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane (CID 143106006) is N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane is CC(C)(C)C(NC(=O)NC1(C2CCCCS2=O)CCCCC1)C(=O)N1CCCC1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O.CCC.

What is the InChIKey of N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is RDQAJEXGQREHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N5O6S.C3H8/c1-27(2,3)22(35-26(42)36-28(13-6-4-7-14-28)20-11-5-8-17-44(20)43)25(41)37-16-9-10-19(37)24(40)34-18(21(38)23(33)39)12-15-29(30,31)32;1-3-2/h18-20,22H,4-17H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42);3H2,1-2H3.

What are the key properties of N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane?

N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 693.87 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-1-[3,3-dimethyl-2-[[1-(1-oxothian-2-yl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 143106006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).