(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C51H59N5O9 — CID 67311154

About (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 67311154) has the molecular formula C51H59N5O9 and a molecular weight of 886.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 67311154
• Molecular Formula: C51H59N5O9
• Molecular Weight: 886.06 g/mol
• Exact Mass: 885.43
• IUPAC Name: (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: COc1cccc(CC(=O)N2C[C@H](OC(C)(C)C)C[C@H]2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@@H](OC(C)(C)C)CN5C(=O)Cc5cccc(OC)c5)cc4)o3)cc2)c1
• InChI: InChI=1S/C51H59N5O9/c1-50(2,3)64-40-27-42(55(30-40)45(57)25-32-11-9-13-38(23-32)61-7)47(59)53-36-19-15-34(16-20-36)44-29-52-49(63-44)35-17-21-37(22-18-35)54-48(60)43-28-41(65-51(4,5)6)31-56(43)46(58)26-33-12-10-14-39(24-33)62-8/h9-24,29,40-43H,25-28,30-31H2,1-8H3,(H,53,59)(H,54,60)/t40-,41-,42+,43+/m1/s1
• InChIKey: HTYWAENUXPPNAW-PGBQSJHVSA-N
• XLogP: 7.96
• TPSA: 161.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.06
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 67311154) is (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is COc1cccc(CC(=O)N2C[C@H](OC(C)(C)C)C[C@H]2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C[C@@H](OC(C)(C)C)CN5C(=O)Cc5cccc(OC)c5)cc4)o3)cc2)c1.

What is the InChIKey of (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is HTYWAENUXPPNAW-PGBQSJHVSA-N. The full InChI is InChI=1S/C51H59N5O9/c1-50(2,3)64-40-27-42(55(30-40)45(57)25-32-11-9-13-38(23-32)61-7)47(59)53-36-19-15-34(16-20-36)44-29-52-49(63-44)35-17-21-37(22-18-35)54-48(60)43-28-41(65-51(4,5)6)31-56(43)46(58)26-33-12-10-14-39(24-33)62-8/h9-24,29,40-43H,25-28,30-31H2,1-8H3,(H,53,59)(H,54,60)/t40-,41-,42+,43+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 886.06 g/mol, XLogP of 7.96, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-N-[4-[2-[4-[[(2S,4R)-1-[2-(3-methoxyphenyl)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67311154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).