(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid

C27H37N5O7 — CID 10230714

About (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid

(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid (PubChem CID 10230714) has the molecular formula C27H37N5O7 and a molecular weight of 543.62 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid
• PubChem CID: 10230714
• Molecular Formula: C27H37N5O7
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.27
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid
• SMILES: COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCCCC1)C(C)C
• InChI: InChI=1S/C27H37N5O7/c1-16(2)25(26(37)29-20(14-24(35)36)21(33)15-32-10-6-5-7-11-32)30-23(34)13-19-12-18(8-9-22(19)38-4)27-28-17(3)31-39-27/h8-9,12,16,20,25H,5-7,10-11,13-15H2,1-4H3,(H,29,37)(H,30,34)(H,35,36)/t20-,25-/m0/s1
• InChIKey: ZCWWNLGEEFCNLJ-CPJSRVTESA-N
• XLogP: 1.75
• TPSA: 163.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid (CID 10230714) is (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid is COc1ccc(-c2nc(C)no2)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CN1CCCCC1)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid?

The InChIKey is ZCWWNLGEEFCNLJ-CPJSRVTESA-N. The full InChI is InChI=1S/C27H37N5O7/c1-16(2)25(26(37)29-20(14-24(35)36)21(33)15-32-10-6-5-7-11-32)30-23(34)13-19-12-18(8-9-22(19)38-4)27-28-17(3)31-39-27/h8-9,12,16,20,25H,5-7,10-11,13-15H2,1-4H3,(H,29,37)(H,30,34)(H,35,36)/t20-,25-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid?

(3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid has a molecular weight of 543.62 g/mol, XLogP of 1.75, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-[2-methoxy-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-piperidin-1-ylpentanoic acid is sourced from PubChem (CID 10230714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).