benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C35H35N5O6 — CID 53303815

About benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 53303815) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 53303815
• Molecular Formula: C35H35N5O6
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.26
• IUPAC Name: benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCN(C(=O)OCc5ccccc5)C4)cc3)o2)cc1
• InChI: InChI=1S/C35H35N5O6/c1-23(41)40-18-5-8-30(40)33(43)38-29-13-9-25(10-14-29)31-20-36-34(46-31)26-11-15-28(16-12-26)37-32(42)27-17-19-39(21-27)35(44)45-22-24-6-3-2-4-7-24/h2-4,6-7,9-16,20,27,30H,5,8,17-19,21-22H2,1H3,(H,37,42)(H,38,43)/t27?,30-/m0/s1
• InChIKey: SPGSITUQQWGUNI-MILIPEGGSA-N
• XLogP: 5.56
• TPSA: 134.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 53303815) is benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)C4CCN(C(=O)OCc5ccccc5)C4)cc3)o2)cc1.

What is the InChIKey of benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SPGSITUQQWGUNI-MILIPEGGSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-23(41)40-18-5-8-30(40)33(43)38-29-13-9-25(10-14-29)31-20-36-34(46-31)26-11-15-28(16-12-26)37-32(42)27-17-19-39(21-27)35(44)45-22-24-6-3-2-4-7-24/h2-4,6-7,9-16,20,27,30H,5,8,17-19,21-22H2,1H3,(H,37,42)(H,38,43)/t27?,30-/m0/s1.

What are the key properties of benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[4-[5-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53303815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).