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

C55H47N7O4S2 — CID 58294376

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

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide (PubChem CID 58294376) 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-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide
• PubChem CID: 58294376
• 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-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide
• SMILES: O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccn5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C55H47N7O4S2/c63-47(43-17-7-9-29-56-43)33-42(38-13-3-1-4-14-38)54(65)61-31-11-19-45(61)52-58-34-48(67-52)39-25-21-36(22-26-39)37-23-27-40(28-24-37)49-35-59-53(68-49)46-20-12-32-62(46)55(66)50(41-15-5-2-6-16-41)60-51(64)44-18-8-10-30-57-44/h1-10,13-18,21-30,34-35,42,45-46,50H,11-12,19-20,31-33H2,(H,60,64)/t42-,45-,46-,50+/m0/s1
• InChIKey: XUOHNYXRXBIEER-MSJUJNGHSA-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-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide (CID 58294376) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide is O=C(C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)c5ccccn5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)c1ccccn1.

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

The InChIKey is XUOHNYXRXBIEER-MSJUJNGHSA-N. The full InChI is InChI=1S/C55H47N7O4S2/c63-47(43-17-7-9-29-56-43)33-42(38-13-3-1-4-14-38)54(65)61-31-11-19-45(61)52-58-34-48(67-52)39-25-21-36(22-26-39)37-23-27-40(28-24-37)49-35-59-53(68-49)46-20-12-32-62(46)55(66)50(41-15-5-2-6-16-41)60-51(64)44-18-8-10-30-57-44/h1-10,13-18,21-30,34-35,42,45-46,50H,11-12,19-20,31-33H2,(H,60,64)/t42-,45-,46-,50+/m0/s1.

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

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-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-[(2S)-4-oxo-2-phenyl-4-pyridin-2-ylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]pyridine-2-carboxamide is sourced from PubChem (CID 58294376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).