N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide

C51H53N5O4S2 — CID 58294283

About N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide (PubChem CID 58294283) has the molecular formula C51H53N5O4S2 and a molecular weight of 864.15 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide
• PubChem CID: 58294283
• Molecular Formula: C51H53N5O4S2
• Molecular Weight: 864.15 g/mol
• Exact Mass: 863.35
• IUPAC Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide
• SMILES: CCCC(=O)C[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C51H53N5O4S2/c1-3-13-40(57)31-41(36-15-7-5-8-16-36)50(59)55-29-11-19-42(55)48-52-32-44(61-48)37-25-21-34(22-26-37)35-23-27-38(28-24-35)45-33-53-49(62-45)43-20-12-30-56(43)51(60)47(54-46(58)14-4-2)39-17-9-6-10-18-39/h5-10,15-18,21-28,32-33,41-43,47H,3-4,11-14,19-20,29-31H2,1-2H3,(H,54,58)/t41-,42+,43+,47-/m1/s1
• InChIKey: FFPBBWKLOAPPKN-XLJCSDGKSA-N
• XLogP: 11.13
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide?

The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide (CID 58294283) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide.

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

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

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

The InChIKey is FFPBBWKLOAPPKN-XLJCSDGKSA-N. The full InChI is InChI=1S/C51H53N5O4S2/c1-3-13-40(57)31-41(36-15-7-5-8-16-36)50(59)55-29-11-19-42(55)48-52-32-44(61-48)37-25-21-34(22-26-37)35-23-27-38(28-24-35)45-33-53-49(62-45)43-20-12-30-56(43)51(60)47(54-46(58)14-4-2)39-17-9-6-10-18-39/h5-10,15-18,21-28,32-33,41-43,47H,3-4,11-14,19-20,29-31H2,1-2H3,(H,54,58)/t41-,42+,43+,47-/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-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide?

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-4-oxo-2-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide has a molecular weight of 864.15 g/mol, XLogP of 11.13, 16 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenylheptanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]butanamide is sourced from PubChem (CID 58294283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).