4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

C26H38F3N5O3 — CID 143776741

About 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide

4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (PubChem CID 143776741) has the molecular formula C26H38F3N5O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• PubChem CID: 143776741
• Molecular Formula: C26H38F3N5O3
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
• SMILES: CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](N)C(=O)N3CCC(F)(F)C3)c(F)c2)CC1
• InChI: InChI=1S/C26H38F3N5O3/c1-16(2)23(31)32-25(36)33-10-6-18(7-11-33)17(3)8-13-37-19-4-5-20(21(27)14-19)22(30)24(35)34-12-9-26(28,29)15-34/h4-5,14,16-18,22H,6-13,15,30H2,1-3H3,(H2,31,32,36)/t17-,22+/m1/s1
• InChIKey: GPBIRTWDFMAKEY-VGSWGCGISA-N
• XLogP: 3.94
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The IUPAC name of 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide (CID 143776741) is 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide.

What is the SMILES notation for 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The canonical SMILES for 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](N)C(=O)N3CCC(F)(F)C3)c(F)c2)CC1.

What is the InChIKey of 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

The InChIKey is GPBIRTWDFMAKEY-VGSWGCGISA-N. The full InChI is InChI=1S/C26H38F3N5O3/c1-16(2)23(31)32-25(36)33-10-6-18(7-11-33)17(3)8-13-37-19-4-5-20(21(27)14-19)22(30)24(35)34-12-9-26(28,29)15-34/h4-5,14,16-18,22H,6-13,15,30H2,1-3H3,(H2,31,32,36)/t17-,22+/m1/s1.

What are the key properties of 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide?

4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide has a molecular weight of 525.62 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide is sourced from PubChem (CID 143776741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).