3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid

C27H27F5N2O8 — CID 142122469

About 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid (PubChem CID 142122469) has the molecular formula C27H27F5N2O8 and a molecular weight of 602.51 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
• PubChem CID: 142122469
• Molecular Formula: C27H27F5N2O8
• Molecular Weight: 602.51 g/mol
• Exact Mass: 602.17
• IUPAC Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)C
• InChI: InChI=1S/C27H27F5N2O8/c1-11(2)25(34-18(37)8-14-7-13(12(3)35)5-6-17(14)41-4)27(40)33-15(9-19(38)39)16(36)10-42-26-23(31)21(29)20(28)22(30)24(26)32/h5-7,11,15,25H,8-10H2,1-4H3,(H,33,40)(H,34,37)(H,38,39)/t15?,25-/m0/s1
• InChIKey: BJLRRYUOMHHASE-RZNFBWOTSA-N
• XLogP: 2.88
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid (CID 142122469) is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F)C(C)C.

What is the InChIKey of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid?

The InChIKey is BJLRRYUOMHHASE-RZNFBWOTSA-N. The full InChI is InChI=1S/C27H27F5N2O8/c1-11(2)25(34-18(37)8-14-7-13(12(3)35)5-6-17(14)41-4)27(40)33-15(9-19(38)39)16(36)10-42-26-23(31)21(29)20(28)22(30)24(26)32/h5-7,11,15,25H,8-10H2,1-4H3,(H,33,40)(H,34,37)(H,38,39)/t15?,25-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid?

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid has a molecular weight of 602.51 g/mol, XLogP of 2.88, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoic acid is sourced from PubChem (CID 142122469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).