5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C31H38ClFN2O9S — CID 59954256

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59954256) has the molecular formula C31H38ClFN2O9S and a molecular weight of 669.17 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• PubChem CID: 59954256
• Molecular Formula: C31H38ClFN2O9S
• Molecular Weight: 669.17 g/mol
• Exact Mass: 668.20
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
• SMILES: CCOc1ccc(O[C@@H](C)C(=O)OC)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
• InChI: InChI=1S/C31H38ClFN2O9S/c1-6-43-26-11-10-20(44-18(4)31(41)42-5)12-19(26)13-27(37)35-29(17(2)3)30(40)34-24(14-28(38)39)25(36)16-45-15-21-22(32)8-7-9-23(21)33/h7-12,17-18,24,29H,6,13-16H2,1-5H3,(H,34,40)(H,35,37)(H,38,39)/t18-,24?,29-/m0/s1
• InChIKey: AMWINYIAWVSPOJ-SXKZRNATSA-N
• XLogP: 3.96
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.17
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59954256) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CCOc1ccc(O[C@@H](C)C(=O)OC)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C.

What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

The InChIKey is AMWINYIAWVSPOJ-SXKZRNATSA-N. The full InChI is InChI=1S/C31H38ClFN2O9S/c1-6-43-26-11-10-20(44-18(4)31(41)42-5)12-19(26)13-27(37)35-29(17(2)3)30(40)34-24(14-28(38)39)25(36)16-45-15-21-22(32)8-7-9-23(21)33/h7-12,17-18,24,29H,6,13-16H2,1-5H3,(H,34,40)(H,35,37)(H,38,39)/t18-,24?,29-/m0/s1.

What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 669.17 g/mol, XLogP of 3.96, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[[(2S)-2-[[2-[2-ethoxy-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxyphenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59954256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).