(2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid

C25H33FN4O7S — CID 91411819

About (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid

(2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid (PubChem CID 91411819) has the molecular formula C25H33FN4O7S and a molecular weight of 552.63 g/mol. Its IUPAC name is (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid
• PubChem CID: 91411819
• Molecular Formula: C25H33FN4O7S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.21
• IUPAC Name: (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C25H33FN4O7S/c1-14(2)22-20(11-10-18(31)12-19(32)13-21(33)27-15(3)24(34)35)23(16-6-8-17(26)9-7-16)29-25(28-22)30(4)38(5,36)37/h6-11,14-15,18-19,31-32H,12-13H2,1-5H3,(H,27,33)(H,34,35)/t15-,18-,19+/m0/s1
• InChIKey: WQGRCVDXVOSCAV-ZYSHUDEJSA-N
• XLogP: 1.91
• TPSA: 170.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid (CID 91411819) is (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=C[C@H](O)C[C@@H](O)CC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid?

The InChIKey is WQGRCVDXVOSCAV-ZYSHUDEJSA-N. The full InChI is InChI=1S/C25H33FN4O7S/c1-14(2)22-20(11-10-18(31)12-19(32)13-21(33)27-15(3)24(34)35)23(16-6-8-17(26)9-7-16)29-25(28-22)30(4)38(5,36)37/h6-11,14-15,18-19,31-32H,12-13H2,1-5H3,(H,27,33)(H,34,35)/t15-,18-,19+/m0/s1.

What are the key properties of (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid?

(2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid has a molecular weight of 552.63 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3R,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoyl]amino]propanoic acid is sourced from PubChem (CID 91411819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).