1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C64H82F4N10O10S3 — CID 160633227

About 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 160633227) has the molecular formula C64H82F4N10O10S3 and a molecular weight of 1323.61 g/mol. Its IUPAC name is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 160633227
• Molecular Formula: C64H82F4N10O10S3
• Molecular Weight: 1323.61 g/mol
• Exact Mass: 1322.53
• IUPAC Name: 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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(O)[C@H]2CN(S(=O)(=O)c3cccs3)CCN2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3nccn3C)CCN2)c1
• InChI: InChI=1S/C32H42F2N6O5S.C32H40F2N4O5S2/c1-5-9-39(10-6-2)31(43)24-14-21(3)13-23(18-24)30(42)37-27(17-22-15-25(33)19-26(34)16-22)29(41)28-20-40(12-8-35-28)46(44,45)32-36-7-11-38(32)4;1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h7,11,13-16,18-19,27-29,35,41H,5-6,8-10,12,17,20H2,1-4H3,(H,37,42);6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,29-;27-,28+,30?/m00/s1
• InChIKey: RIEQGRPFUPKGKP-BXVDVQCTSA-N
• XLogP: 6.60
• TPSA: 255.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1323.61
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 160633227) is 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-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(O)[C@H]2CN(S(=O)(=O)c3cccs3)CCN2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3nccn3C)CCN2)c1.

What is the InChIKey of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is RIEQGRPFUPKGKP-BXVDVQCTSA-N. The full InChI is InChI=1S/C32H42F2N6O5S.C32H40F2N4O5S2/c1-5-9-39(10-6-2)31(43)24-14-21(3)13-23(18-24)30(42)37-27(17-22-15-25(33)19-26(34)16-22)29(41)28-20-40(12-8-35-28)46(44,45)32-36-7-11-38(32)4;1-4-9-37(10-5-2)32(41)24-14-21(3)13-23(18-24)31(40)36-27(17-22-15-25(33)19-26(34)16-22)30(39)28-20-38(11-8-35-28)45(42,43)29-7-6-12-44-29/h7,11,13-16,18-19,27-29,35,41H,5-6,8-10,12,17,20H2,1-4H3,(H,37,42);6-7,12-16,18-19,27-28,30,35,39H,4-5,8-11,17,20H2,1-3H3,(H,36,40)/t27-,28+,29-;27-,28+,30?/m00/s1.

What are the key properties of 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 1323.61 g/mol, XLogP of 6.60, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(1-methylimidazol-2-yl)sulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-thiophen-2-ylsulfonylpiperazin-2-yl]propan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 160633227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).