(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide

C28H30N6O5 — CID 53302967

About (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53302967) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 53302967
• Molecular Formula: C28H30N6O5
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.23
• IUPAC Name: (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(C)=O)cc3)o2)cc1
• InChI: InChI=1S/C28H30N6O5/c1-17(35)33-15-3-5-23(33)25(37)29-21-11-7-19(8-12-21)27-31-32-28(39-27)20-9-13-22(14-10-20)30-26(38)24-6-4-16-34(24)18(2)36/h7-14,23-24H,3-6,15-16H2,1-2H3,(H,29,37)(H,30,38)/t23-,24-/m0/s1
• InChIKey: XUEKKIIDJIUNGT-ZEQRLZLVSA-N
• XLogP: 3.30
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 53302967) is (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(C)=O)cc3)o2)cc1.

What is the InChIKey of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is XUEKKIIDJIUNGT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-17(35)33-15-3-5-23(33)25(37)29-21-11-7-19(8-12-21)27-31-32-28(39-27)20-9-13-22(14-10-20)30-26(38)24-6-4-16-34(24)18(2)36/h7-14,23-24H,3-6,15-16H2,1-2H3,(H,29,37)(H,30,38)/t23-,24-/m0/s1.

What are the key properties of (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 530.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53302967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).