(4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid

C31H33F3N4O5 — CID 90793548

About (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid

(4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (PubChem CID 90793548) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
• PubChem CID: 90793548
• Molecular Formula: C31H33F3N4O5
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.24
• IUPAC Name: (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid
• SMILES: Cc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc(N)ccc2OC(F)F)ccc1[C@@H](C)CCC(=O)O
• InChI: InChI=1S/C31H33F3N4O5/c1-16(4-9-27(39)40)22-7-5-18(10-17(22)2)28(37-25-13-23-19(12-24(25)32)14-36-29(23)41)30(42)38(3)15-20-11-21(35)6-8-26(20)43-31(33)34/h5-8,10-14,16,28,31,36-37,41H,4,9,15,35H2,1-3H3,(H,39,40)/t16-,28?/m0/s1
• InChIKey: CPSJXNIHHTVMCG-WCZHWJSASA-N
• XLogP: 6.28
• TPSA: 140.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?

The IUPAC name of (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid (CID 90793548) is (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid.

What is the SMILES notation for (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?

The canonical SMILES for (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is Cc1cc(C(Nc2cc3c(O)[nH]cc3cc2F)C(=O)N(C)Cc2cc(N)ccc2OC(F)F)ccc1[C@@H](C)CCC(=O)O.

What is the InChIKey of (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?

The InChIKey is CPSJXNIHHTVMCG-WCZHWJSASA-N. The full InChI is InChI=1S/C31H33F3N4O5/c1-16(4-9-27(39)40)22-7-5-18(10-17(22)2)28(37-25-13-23-19(12-24(25)32)14-36-29(23)41)30(42)38(3)15-20-11-21(35)6-8-26(20)43-31(33)34/h5-8,10-14,16,28,31,36-37,41H,4,9,15,35H2,1-3H3,(H,39,40)/t16-,28?/m0/s1.

What are the key properties of (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid?

(4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid has a molecular weight of 598.62 g/mol, XLogP of 6.28, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[4-[2-[[5-amino-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-oxoethyl]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 90793548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).