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

C54H58N8O4S2 — CID 53245942

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

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide (PubChem CID 53245942) has the molecular formula C54H58N8O4S2 and a molecular weight of 947.24 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-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide
• PubChem CID: 53245942
• Molecular Formula: C54H58N8O4S2
• Molecular Weight: 947.24 g/mol
• Exact Mass: 946.40
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide
• SMILES: O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C54H58N8O4S2/c63-51(47(41-15-5-1-6-16-41)57-53(65)59-29-9-3-10-30-59)61-33-13-19-43(61)49-55-35-45(67-49)39-25-21-37(22-26-39)38-23-27-40(28-24-38)46-36-56-50(68-46)44-20-14-34-62(44)52(64)48(42-17-7-2-8-18-42)58-54(66)60-31-11-4-12-32-60/h1-2,5-8,15-18,21-28,35-36,43-44,47-48H,3-4,9-14,19-20,29-34H2,(H,57,65)(H,58,66)/t43-,44-,47+,48+/m0/s1
• InChIKey: MDLOHBUHKYGWKW-UNWJUUMBSA-N
• XLogP: 10.80
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.24
LogP ≤ 5	10.80
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-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide?

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide (CID 53245942) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide.

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-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide?

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)N1CCCCC1.

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

The InChIKey is MDLOHBUHKYGWKW-UNWJUUMBSA-N. The full InChI is InChI=1S/C54H58N8O4S2/c63-51(47(41-15-5-1-6-16-41)57-53(65)59-29-9-3-10-30-59)61-33-13-19-43(61)49-55-35-45(67-49)39-25-21-37(22-26-39)38-23-27-40(28-24-38)46-36-56-50(68-46)44-20-14-34-62(44)52(64)48(42-17-7-2-8-18-42)58-54(66)60-31-11-4-12-32-60/h1-2,5-8,15-18,21-28,35-36,43-44,47-48H,3-4,9-14,19-20,29-34H2,(H,57,65)(H,58,66)/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-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide?

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide has a molecular weight of 947.24 g/mol, XLogP of 10.80, 11 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-(piperidine-1-carbonylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 53245942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).