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

C56H62N8O4S2 — CID 53247022

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

N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 53247022) has the molecular formula C56H62N8O4S2 and a molecular weight of 975.30 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide
• PubChem CID: 53247022
• Molecular Formula: C56H62N8O4S2
• Molecular Weight: 975.30 g/mol
• Exact Mass: 974.43
• IUPAC Name: N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide
• SMILES: O=C(CCN1CCCC1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C56H62N8O4S2/c65-49(27-35-61-29-7-8-30-61)59-51(43-13-3-1-4-14-43)55(67)63-33-11-17-45(63)53-57-37-47(69-53)41-23-19-39(20-24-41)40-21-25-42(26-22-40)48-38-58-54(70-48)46-18-12-34-64(46)56(68)52(44-15-5-2-6-16-44)60-50(66)28-36-62-31-9-10-32-62/h1-6,13-16,19-26,37-38,45-46,51-52H,7-12,17-18,27-36H2,(H,59,65)(H,60,66)/t45-,46?,51+,52+/m0/s1
• InChIKey: XULQJQHMAGLLQB-LSLJKWOSSA-N
• XLogP: 9.61
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.30
LogP ≤ 5	9.61
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-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide?

The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide (CID 53247022) is N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide.

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

The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.

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

The InChIKey is XULQJQHMAGLLQB-LSLJKWOSSA-N. The full InChI is InChI=1S/C56H62N8O4S2/c65-49(27-35-61-29-7-8-30-61)59-51(43-13-3-1-4-14-43)55(67)63-33-11-17-45(63)53-57-37-47(69-53)41-23-19-39(20-24-41)40-21-25-42(26-22-40)48-38-58-54(70-48)46-18-12-34-64(46)56(68)52(44-15-5-2-6-16-44)60-50(66)28-36-62-31-9-10-32-62/h1-6,13-16,19-26,37-38,45-46,51-52H,7-12,17-18,27-36H2,(H,59,65)(H,60,66)/t45-,46?,51+,52+/m0/s1.

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

N-[(1R)-2-oxo-1-phenyl-2-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 975.30 g/mol, XLogP of 9.61, 17 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-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-pyrrolidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 53247022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).