N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

C₅₄H₄₆N₈O₄S₂ — CID 53247636

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (PubChem CID 53247636) has the molecular formula C₅₄H₄₆N₈O₄S₂ and a molecular weight of 935.15 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 53247636
• Molecular Formula: C₅₄H₄₆N₈O₄S₂
• Molecular Weight: 935.15 g/mol
• Exact Mass: 934.31
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
• SMILES: O=C(N[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/C54H46N8O4S2/c63-49(41-15-7-27-55-31-41)59-47(39-11-3-1-4-12-39)53(65)61-29-9-17-43(61)51-57-33-45(67-51)37-23-19-35(20-24-37)36-21-25-38(26-22-36)46-34-58-52(68-46)44-18-10-30-62(44)54(66)48(40-13-5-2-6-14-40)60-50(64)42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,43-44,47-48H,9-10,17-18,29-30H2,(H,59,63)(H,60,64)/t43-,44-,47-,48+/m0/s1
• InChIKey: FVCQAYIVXIVRSR-ONFDFNSZSA-N
• XLogP: 10.06
• TPSA: 150.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.15
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide (CID 53247636) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is O=C(N[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-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide?

The InChIKey is FVCQAYIVXIVRSR-ONFDFNSZSA-N. The full InChI is InChI=1S/C54H46N8O4S2/c63-49(41-15-7-27-55-31-41)59-47(39-11-3-1-4-12-39)53(65)61-29-9-17-43(61)51-57-33-45(67-51)37-23-19-35(20-24-37)36-21-25-38(26-22-36)46-34-58-52(68-46)44-18-10-30-62(44)54(66)48(40-13-5-2-6-14-40)60-50(64)42-16-8-28-56-32-42/h1-8,11-16,19-28,31-34,43-44,47-48H,9-10,17-18,29-30H2,(H,59,63)(H,60,64)/t43-,44-,47-,48+/m0/s1.

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

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 935.15 g/mol, XLogP of 10.06, 13 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(2S)-2-phenyl-2-(pyridine-3-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 53247636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 53247636 — identifiers, structure, computed properties (public domain)

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