3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

C28H39F2N3O4 — CID 69320791

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69320791) has the molecular formula C28H39F2N3O4 and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69320791
• Molecular Formula: C28H39F2N3O4
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.29
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](C)CO)c1
• InChI: InChI=1S/C28H39F2N3O4/c1-5-7-32(8-6-2)27(36)21-9-18(3)10-22(14-21)28(37)33(19(4)17-34)16-26(35)25(31)13-20-11-23(29)15-24(30)12-20/h9-12,14-15,19,25-26,34-35H,5-8,13,16-17,31H2,1-4H3/t19-,25-,26+/m0/s1
• InChIKey: PMDDZAGPQNKYEE-RRWZXMNXSA-N
• XLogP: 3.29
• TPSA: 107.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69320791) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)[C@@H](C)CO)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is PMDDZAGPQNKYEE-RRWZXMNXSA-N. The full InChI is InChI=1S/C28H39F2N3O4/c1-5-7-32(8-6-2)27(36)21-9-18(3)10-22(14-21)28(37)33(19(4)17-34)16-26(35)25(31)13-20-11-23(29)15-24(30)12-20/h9-12,14-15,19,25-26,34-35H,5-8,13,16-17,31H2,1-4H3/t19-,25-,26+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide?

3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 519.63 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(2S)-1-hydroxypropan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69320791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).