(4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C31H49F2N5O5 — CID 143357505

About (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143357505) has the molecular formula C31H49F2N5O5 and a molecular weight of 609.76 g/mol. Its IUPAC name is (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143357505
• Molecular Formula: C31H49F2N5O5
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.37
• IUPAC Name: (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1CC(C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)N(C(=O)C(NC(=O)NC2(C)CCCCC2)C2CCCCC2)C1
• InChI: InChI=1S/C31H49F2N5O5/c1-18(2)20-14-23(27(41)35-22(25(39)26(34)40)15-21-16-31(21,32)33)38(17-20)28(42)24(19-10-6-4-7-11-19)36-29(43)37-30(3)12-8-5-9-13-30/h18-24H,4-17H2,1-3H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20-,21?,22?,23?,24?/m1/s1
• InChIKey: HRFDALZERMMLNG-AZQVTIPCSA-N
• XLogP: 3.41
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.76
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 (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143357505) is (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1CC(C(=O)NC(CC2CC2(F)F)C(=O)C(N)=O)N(C(=O)C(NC(=O)NC2(C)CCCCC2)C2CCCCC2)C1.

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

The InChIKey is HRFDALZERMMLNG-AZQVTIPCSA-N. The full InChI is InChI=1S/C31H49F2N5O5/c1-18(2)20-14-23(27(41)35-22(25(39)26(34)40)15-21-16-31(21,32)33)38(17-20)28(42)24(19-10-6-4-7-11-19)36-29(43)37-30(3)12-8-5-9-13-30/h18-24H,4-17H2,1-3H3,(H2,34,40)(H,35,41)(H2,36,37,43)/t20-,21?,22?,23?,24?/m1/s1.

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

(4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 609.76 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[4-amino-1-(2,2-difluorocyclopropyl)-3,4-dioxobutan-2-yl]-1-[2-cyclohexyl-2-[(1-methylcyclohexyl)carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143357505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).