(1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C57H59F4N5O4 — CID 158729632

About (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

(1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 158729632) has the molecular formula C57H59F4N5O4 and a molecular weight of 954.12 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 158729632
• Molecular Formula: C57H59F4N5O4
• Molecular Weight: 954.12 g/mol
• Exact Mass: 953.45
• IUPAC Name: (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2cc(Cc3ccccc3)ccn2)c1.N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(Cc2ccccc2)ccn1
• InChI: InChI=1S/C36H39F2N3O3.C21H20F2N2O/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25;22-17-9-16(10-18(23)13-17)11-19(24)21(26)20-12-15(6-7-25-20)8-14-4-2-1-3-5-14/h6-12,15-16,18-20,22-23,33-34,42H,4-5,13-14,17,21H2,1-3H3,(H,40,43);1-7,9-10,12-13,19,21,26H,8,11,24H2/t33-,34+;19-,21-/m00/s1
• InChIKey: IKXVMEJHSQKGAD-RJQDBXSTSA-N
• XLogP: 10.15
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.12
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 158729632) is (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)c2cc(Cc3ccccc3)ccn2)c1.N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)c1cc(Cc2ccccc2)ccn1.

What is the InChIKey of (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is IKXVMEJHSQKGAD-RJQDBXSTSA-N. The full InChI is InChI=1S/C36H39F2N3O3.C21H20F2N2O/c1-4-13-41(14-5-2)36(44)29-16-24(3)15-28(22-29)35(43)40-33(21-27-18-30(37)23-31(38)19-27)34(42)32-20-26(11-12-39-32)17-25-9-7-6-8-10-25;22-17-9-16(10-18(23)13-17)11-19(24)21(26)20-12-15(6-7-25-20)8-14-4-2-1-3-5-14/h6-12,15-16,18-20,22-23,33-34,42H,4-5,13-14,17,21H2,1-3H3,(H,40,43);1-7,9-10,12-13,19,21,26H,8,11,24H2/t33-,34+;19-,21-/m00/s1.

What are the key properties of (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

(1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 954.12 g/mol, XLogP of 10.15, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-2-amino-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)propan-1-ol;1-N-[(1S,2S)-1-(4-benzyl-2-pyridinyl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 158729632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).