3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid

C27H27N5O4S — CID 67515753

About 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid

3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 67515753) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
• PubChem CID: 67515753
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)O)cc(-c3nnc([C@@](C)(N)Cc4ccccc4)o3)c2)n1
• InChI: InChI=1S/C27H27N5O4S/c1-16-15-37-23(29-16)21-9-6-10-32(21)24(33)19-11-18(12-20(13-19)25(34)35)22-30-31-26(36-22)27(2,28)14-17-7-4-3-5-8-17/h3-5,7-8,11-13,15,21H,6,9-10,14,28H2,1-2H3,(H,34,35)/t21-,27+/m1/s1
• InChIKey: KQCUKKUBFZIZJM-ZBLYBZFDSA-N
• XLogP: 4.59
• TPSA: 135.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?

The IUPAC name of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid (CID 67515753) is 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid.

What is the SMILES notation for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?

The canonical SMILES for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)O)cc(-c3nnc([C@@](C)(N)Cc4ccccc4)o3)c2)n1.

What is the InChIKey of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?

The InChIKey is KQCUKKUBFZIZJM-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-16-15-37-23(29-16)21-9-6-10-32(21)24(33)19-11-18(12-20(13-19)25(34)35)22-30-31-26(36-22)27(2,28)14-17-7-4-3-5-8-17/h3-5,7-8,11-13,15,21H,6,9-10,14,28H2,1-2H3,(H,34,35)/t21-,27+/m1/s1.

What are the key properties of 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?

3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 517.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2S)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 67515753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).