N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C29H45F2N5O5 — CID 143314912

About N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide

N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143314912) has the molecular formula C29H45F2N5O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 143314912
• Molecular Formula: C29H45F2N5O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.34
• IUPAC Name: N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC1(NC(=O)NC(C(=O)N2CCCC2C(=O)NC(CC2CCC2(F)F)C(=O)C(N)=O)C2CCCCC2)CCCCC1
• InChI: InChI=1S/C29H45F2N5O5/c1-28(13-6-3-7-14-28)35-27(41)34-22(18-9-4-2-5-10-18)26(40)36-16-8-11-21(36)25(39)33-20(23(37)24(32)38)17-19-12-15-29(19,30)31/h18-22H,2-17H2,1H3,(H2,32,38)(H,33,39)(H2,34,35,41)
• InChIKey: BBHCGAXHDPSTRF-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	2.92
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-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 143314912) is N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide is CC1(NC(=O)NC(C(=O)N2CCCC2C(=O)NC(CC2CCC2(F)F)C(=O)C(N)=O)C2CCCCC2)CCCCC1.

What is the InChIKey of N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is BBHCGAXHDPSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F2N5O5/c1-28(13-6-3-7-14-28)35-27(41)34-22(18-9-4-2-5-10-18)26(40)36-16-8-11-21(36)25(39)33-20(23(37)24(32)38)17-19-12-15-29(19,30)31/h18-22H,2-17H2,1H3,(H2,32,38)(H,33,39)(H2,34,35,41).

What are the key properties of N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

N-[4-amino-1-(2,2-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 581.71 g/mol, XLogP of 2.92, 10 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-difluorocyclobutyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).