1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C27H32F3N3O3 — CID 71148666

About 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71148666) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71148666
• Molecular Formula: C27H32F3N3O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)C(F)F)C(=O)NC1(N)CC1
• InChI: InChI=1S/C27H32F3N3O3/c1-25(2,30)15-20(23(34)33-27(31)13-14-27)32-21(22(28)29)18-5-3-16(4-6-18)17-7-9-19(10-8-17)26(11-12-26)24(35)36/h3-10,20-22,32H,11-15,31H2,1-2H3,(H,33,34)(H,35,36)/t20-,21-/m0/s1
• InChIKey: YPQWPAOOEMZDNF-SFTDATJTSA-N
• XLogP: 4.44
• TPSA: 104.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71148666) is 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)C(F)F)C(=O)NC1(N)CC1.

What is the InChIKey of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is YPQWPAOOEMZDNF-SFTDATJTSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-25(2,30)15-20(23(34)33-27(31)13-14-27)32-21(22(28)29)18-5-3-16(4-6-18)17-7-9-19(10-8-17)26(11-12-26)24(35)36/h3-10,20-22,32H,11-15,31H2,1-2H3,(H,33,34)(H,35,36)/t20-,21-/m0/s1.

What are the key properties of 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1S)-1-[[(2S)-1-[(1-aminocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2-difluoroethyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71148666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).