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

C28H39F2N3O5 — CID 69320975

About 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69320975) has the molecular formula C28H39F2N3O5 and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69320975
• Molecular Formula: C28H39F2N3O5
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.29
• IUPAC Name: 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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(CO)CO)c1
• InChI: InChI=1S/C28H39F2N3O5/c1-4-6-32(7-5-2)27(37)20-8-18(3)9-21(13-20)28(38)33(24(16-34)17-35)15-26(36)25(31)12-19-10-22(29)14-23(30)11-19/h8-11,13-14,24-26,34-36H,4-7,12,15-17,31H2,1-3H3/t25-,26+/m0/s1
• InChIKey: WFPRPLXQJSYWTP-IZZNHLLZSA-N
• XLogP: 2.26
• TPSA: 127.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide (CID 69320975) is 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-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(CO)CO)c1.

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

The InChIKey is WFPRPLXQJSYWTP-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H39F2N3O5/c1-4-6-32(7-5-2)27(37)20-8-18(3)9-21(13-20)28(38)33(24(16-34)17-35)15-26(36)25(31)12-19-10-22(29)14-23(30)11-19/h8-11,13-14,24-26,34-36H,4-7,12,15-17,31H2,1-3H3/t25-,26+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-(1,3-dihydroxypropan-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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 535.63 g/mol, XLogP of 2.26, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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-(1,3-dihydroxypropan-2-yl)-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69320975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).