(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C26H26N6O7 — CID 70941882

About (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 70941882) has the molecular formula C26H26N6O7 and a molecular weight of 534.53 g/mol. Its IUPAC name is (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 70941882
• Molecular Formula: C26H26N6O7
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.19
• IUPAC Name: (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)O)cc3)o2)cc1)[C@@H]1CCCN1C(=O)O
• InChI: InChI=1S/C26H26N6O7/c33-21(19-3-1-13-31(19)25(35)36)27-17-9-5-15(6-10-17)23-29-30-24(39-23)16-7-11-18(12-8-16)28-22(34)20-4-2-14-32(20)26(37)38/h5-12,19-20H,1-4,13-14H2,(H,27,33)(H,28,34)(H,35,36)(H,37,38)/t19-,20-/m0/s1
• InChIKey: JDAJJWGANFQIRZ-PMACEKPBSA-N
• XLogP: 3.57
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 70941882) is (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)O)cc3)o2)cc1)[C@@H]1CCCN1C(=O)O.

What is the InChIKey of (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

The InChIKey is JDAJJWGANFQIRZ-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26N6O7/c33-21(19-3-1-13-31(19)25(35)36)27-17-9-5-15(6-10-17)23-29-30-24(39-23)16-7-11-18(12-8-16)28-22(34)20-4-2-14-32(20)26(37)38/h5-12,19-20H,1-4,13-14H2,(H,27,33)(H,28,34)(H,35,36)(H,37,38)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?

(2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 534.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[5-[4-[[(2S)-1-carboxypyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70941882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).