2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid

C34H33N5O9 — CID 10699484

About 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10699484) has the molecular formula C34H33N5O9 and a molecular weight of 655.66 g/mol. Its IUPAC name is 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
• PubChem CID: 10699484
• Molecular Formula: C34H33N5O9
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.23
• IUPAC Name: 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
• SMILES: COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1ccc(-c2noc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C34H33N5O9/c1-46-25-14-8-21(9-15-25)18-26(33(44)39-17-16-38(20-28(40)41)34(45)27(39)19-29(42)47-2)35-31(43)23-12-10-22(11-13-23)30-36-32(48-37-30)24-6-4-3-5-7-24/h3-15,26-27H,16-20H2,1-2H3,(H,35,43)(H,40,41)/t26-,27-/m0/s1
• InChIKey: LPXJPTKIKNPVRB-SVBPBHIXSA-N
• XLogP: 2.44
• TPSA: 181.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?

The IUPAC name of 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid (CID 10699484) is 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?

The canonical SMILES for 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid is COC(=O)C[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)c1ccc(-c2noc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?

The InChIKey is LPXJPTKIKNPVRB-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H33N5O9/c1-46-25-14-8-21(9-15-25)18-26(33(44)39-17-16-38(20-28(40)41)34(45)27(39)19-29(42)47-2)35-31(43)23-12-10-22(11-13-23)30-36-32(48-37-30)24-6-4-3-5-7-24/h3-15,26-27H,16-20H2,1-2H3,(H,35,43)(H,40,41)/t26-,27-/m0/s1.

What are the key properties of 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid?

2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 655.66 g/mol, XLogP of 2.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10699484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).