(2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide

C34H31ClFN5O4 — CID 126623740

About (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide

(2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide (PubChem CID 126623740) has the molecular formula C34H31ClFN5O4 and a molecular weight of 628.10 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide
• PubChem CID: 126623740
• Molecular Formula: C34H31ClFN5O4
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.20
• IUPAC Name: (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide
• SMILES: CC(=O)c1cn(CC(=O)N(C)[C@H](C(=O)Nc2cccc(-c3ccccc3Cl)c2F)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H31ClFN5O4/c1-19(42)27-17-41(30-13-12-22(14-26(27)30)23-15-37-21(3)38-16-23)18-31(44)40(4)33(20(2)43)34(45)39-29-11-7-9-25(32(29)36)24-8-5-6-10-28(24)35/h5-17,20,33,43H,18H2,1-4H3,(H,39,45)/t20-,33+/m1/s1
• InChIKey: SLFZDJWTFZKJDK-BPJXYHRLSA-N
• XLogP: 5.92
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide?

The IUPAC name of (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide (CID 126623740) is (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide.

What is the SMILES notation for (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide?

The canonical SMILES for (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide is CC(=O)c1cn(CC(=O)N(C)[C@H](C(=O)Nc2cccc(-c3ccccc3Cl)c2F)[C@@H](C)O)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide?

The InChIKey is SLFZDJWTFZKJDK-BPJXYHRLSA-N. The full InChI is InChI=1S/C34H31ClFN5O4/c1-19(42)27-17-41(30-13-12-22(14-26(27)30)23-15-37-21(3)38-16-23)18-31(44)40(4)33(20(2)43)34(45)39-29-11-7-9-25(32(29)36)24-8-5-6-10-28(24)35/h5-17,20,33,43H,18H2,1-4H3,(H,39,45)/t20-,33+/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide?

(2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide has a molecular weight of 628.10 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-methylamino]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-3-hydroxybutanamide is sourced from PubChem (CID 126623740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).