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

C49H49N5O4S2 — CID 58294258

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

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide (PubChem CID 58294258) has the molecular formula C49H49N5O4S2 and a molecular weight of 836.10 g/mol. Its IUPAC name is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide
• PubChem CID: 58294258
• Molecular Formula: C49H49N5O4S2
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.32
• IUPAC Name: N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide
• SMILES: CCC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CC)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
• InChI: InChI=1S/C49H49N5O4S2/c1-3-38(55)29-39(34-13-7-5-8-14-34)48(57)53-27-11-17-40(53)46-50-30-42(59-46)35-23-19-32(20-24-35)33-21-25-36(26-22-33)43-31-51-47(60-43)41-18-12-28-54(41)49(58)45(52-44(56)4-2)37-15-9-6-10-16-37/h5-10,13-16,19-26,30-31,39-41,45H,3-4,11-12,17-18,27-29H2,1-2H3,(H,52,56)/t39-,40-,41-,45+/m0/s1
• InChIKey: LMBOTKOEBXLGMS-GTFXNXIWSA-N
• XLogP: 10.35
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	10.35
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-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide?

The IUPAC name of N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide (CID 58294258) is N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide.

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

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

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

The InChIKey is LMBOTKOEBXLGMS-GTFXNXIWSA-N. The full InChI is InChI=1S/C49H49N5O4S2/c1-3-38(55)29-39(34-13-7-5-8-14-34)48(57)53-27-11-17-40(53)46-50-30-42(59-46)35-23-19-32(20-24-35)33-21-25-36(26-22-33)43-31-51-47(60-43)41-18-12-28-54(41)49(58)45(52-44(56)4-2)37-15-9-6-10-16-37/h5-10,13-16,19-26,30-31,39-41,45H,3-4,11-12,17-18,27-29H2,1-2H3,(H,52,56)/t39-,40-,41-,45+/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-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide?

N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide has a molecular weight of 836.10 g/mol, XLogP of 10.35, 14 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-[(2S)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]propanamide is sourced from PubChem (CID 58294258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).