(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H64N10O7S2 — CID 134579828

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134579828) has the molecular formula C56H64N10O7S2 and a molecular weight of 1053.32 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134579828
• Molecular Formula: C56H64N10O7S2
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.44
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(CCc3ncsc3-c3ccc([C@H](C)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)n4cc(-c5ccccn5)cn4)cc3)no2)C(C)C)cc1
• InChI: InChI=1S/C56H64N10O7S2/c1-31(2)49(55(71)64-27-42(67)23-46(64)53(69)61-33(5)36-11-15-38(16-12-36)51-35(7)58-29-74-51)48-22-41(63-73-48)19-20-45-52(75-30-59-45)39-17-13-37(14-18-39)34(6)62-54(70)47-24-43(68)28-65(47)56(72)50(32(3)4)66-26-40(25-60-66)44-10-8-9-21-57-44/h8-18,21-22,25-26,29-34,42-43,46-47,49-50,67-68H,19-20,23-24,27-28H2,1-7H3,(H,61,69)(H,62,70)/t33-,34-,42+,43+,46-,47-,49+,50-/m0/s1
• InChIKey: PIOQLWGIRLNQTC-QAFQXOOCSA-N
• XLogP: 7.89
• TPSA: 221.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134579828) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(CCc3ncsc3-c3ccc([C@H](C)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](C(C)C)n4cc(-c5ccccn5)cn4)cc3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is PIOQLWGIRLNQTC-QAFQXOOCSA-N. The full InChI is InChI=1S/C56H64N10O7S2/c1-31(2)49(55(71)64-27-42(67)23-46(64)53(69)61-33(5)36-11-15-38(16-12-36)51-35(7)58-29-74-51)48-22-41(63-73-48)19-20-45-52(75-30-59-45)39-17-13-37(14-18-39)34(6)62-54(70)47-24-43(68)28-65(47)56(72)50(32(3)4)66-26-40(25-60-66)44-10-8-9-21-57-44/h8-18,21-22,25-26,29-34,42-43,46-47,49-50,67-68H,19-20,23-24,27-28H2,1-7H3,(H,61,69)(H,62,70)/t33-,34-,42+,43+,46-,47-,49+,50-/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1053.32 g/mol, XLogP of 7.89, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[2-[5-[4-[(1S)-1-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(4-pyridin-2-ylpyrazol-1-yl)butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]phenyl]-1,3-thiazol-4-yl]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134579828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).