N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide

C55H47N7O4S2 — CID 58294360

About N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide (PubChem CID 58294360) has the molecular formula C55H47N7O4S2 and a molecular weight of 934.16 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide
• PubChem CID: 58294360
• Molecular Formula: C55H47N7O4S2
• Molecular Weight: 934.16 g/mol
• Exact Mass: 933.31
• IUPAC Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide
• SMILES: O=C(C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C55H47N7O4S2/c63-47(42-15-7-27-56-32-42)31-44(38-11-3-1-4-12-38)54(65)61-29-9-17-45(61)52-58-34-48(67-52)39-23-19-36(20-24-39)37-21-25-40(26-22-37)49-35-59-53(68-49)46-18-10-30-62(46)55(66)50(41-13-5-2-6-14-41)60-51(64)43-16-8-28-57-33-43/h1-8,11-16,19-28,32-35,44-46,50H,9-10,17-18,29-31H2,(H,60,64)/t44-,45+,46+,50-/m1/s1
• InChIKey: CATYTXWRZFROJP-PEEWQXMZSA-N
• XLogP: 10.95
• TPSA: 138.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.16
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide (CID 58294360) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide is O=C(C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5cccnc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1cccnc1.

What is the InChIKey of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide?

The InChIKey is CATYTXWRZFROJP-PEEWQXMZSA-N. The full InChI is InChI=1S/C55H47N7O4S2/c63-47(42-15-7-27-56-32-42)31-44(38-11-3-1-4-12-38)54(65)61-29-9-17-45(61)52-58-34-48(67-52)39-23-19-36(20-24-39)37-21-25-40(26-22-37)49-35-59-53(68-49)46-18-10-30-62(46)55(66)50(41-13-5-2-6-14-41)60-51(64)43-16-8-28-57-33-43/h1-8,11-16,19-28,32-35,44-46,50H,9-10,17-18,29-31H2,(H,60,64)/t44-,45+,46+,50-/m1/s1.

What are the key properties of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide?

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide has a molecular weight of 934.16 g/mol, XLogP of 10.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenyl-4-pyridin-3-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 58294360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).