N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide

C58H52N6O4S2 — CID 53247143

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide (PubChem CID 53247143) has the molecular formula C58H52N6O4S2 and a molecular weight of 961.23 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide
• PubChem CID: 53247143
• Molecular Formula: C58H52N6O4S2
• Molecular Weight: 961.23 g/mol
• Exact Mass: 960.35
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)Cc5ccccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C58H52N6O4S2/c65-51(35-39-15-5-1-6-16-39)61-53(45-19-9-3-10-20-45)57(67)63-33-13-23-47(63)55-59-37-49(69-55)43-29-25-41(26-30-43)42-27-31-44(32-28-42)50-38-60-56(70-50)48-24-14-34-64(48)58(68)54(46-21-11-4-12-22-46)62-52(66)36-40-17-7-2-8-18-40/h1-12,15-22,25-32,37-38,47-48,53-54H,13-14,23-24,33-36H2,(H,61,65)(H,62,66)/t47-,48-,53+,54+/m0/s1
• InChIKey: BOMPHXMMTYXTGG-MBYRBPTLSA-N
• XLogP: 11.13
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.23
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide?

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide (CID 53247143) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide.

What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide?

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide is O=C(Cc1ccccc1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)Cc5ccccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.

What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide?

The InChIKey is BOMPHXMMTYXTGG-MBYRBPTLSA-N. The full InChI is InChI=1S/C58H52N6O4S2/c65-51(35-39-15-5-1-6-16-39)61-53(45-19-9-3-10-20-45)57(67)63-33-13-23-47(63)55-59-37-49(69-55)43-29-25-41(26-30-43)42-27-31-44(32-28-42)50-38-60-56(70-50)48-24-14-34-64(48)58(68)54(46-21-11-4-12-22-46)62-52(66)36-40-17-7-2-8-18-40/h1-12,15-22,25-32,37-38,47-48,53-54H,13-14,23-24,33-36H2,(H,61,65)(H,62,66)/t47-,48-,53+,54+/m0/s1.

What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide?

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide has a molecular weight of 961.23 g/mol, XLogP of 11.13, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-phenylacetamide is sourced from PubChem (CID 53247143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).