(2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide

C28H37FN4O4 — CID 70329184

About (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (PubChem CID 70329184) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 70329184
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide
• SMILES: CC(C)[C@@H]1CC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC(C)N1c1ccc(F)cc1N
• InChI: InChI=1S/C28H37FN4O4/c1-16(2)24-11-18(10-17(3)33(24)23-9-8-21(29)12-22(23)30)13-31-27(36)25(34)26(35)28(37)32-14-19-6-4-5-7-20(19)15-32/h4-9,12,16-18,24-26,34-35H,10-11,13-15,30H2,1-3H3,(H,31,36)/t17?,18?,24-,25+,26+/m0/s1
• InChIKey: HBCOSRPPLRRTLU-XPOQVQNSSA-N
• XLogP: 2.42
• TPSA: 119.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
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 (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide (CID 70329184) is (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is CC(C)[C@@H]1CC(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)CC(C)N1c1ccc(F)cc1N.

What is the InChIKey of (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is HBCOSRPPLRRTLU-XPOQVQNSSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-16(2)24-11-18(10-17(3)33(24)23-9-8-21(29)12-22(23)30)13-31-27(36)25(34)26(35)28(37)32-14-19-6-4-5-7-20(19)15-32/h4-9,12,16-18,24-26,34-35H,10-11,13-15,30H2,1-3H3,(H,31,36)/t17?,18?,24-,25+,26+/m0/s1.

What are the key properties of (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 512.63 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[[(6S)-1-(2-amino-4-fluorophenyl)-2-methyl-6-propan-2-ylpiperidin-4-yl]methyl]-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 70329184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).