(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one

C31H35N5O3S — CID 167634351

About (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one (PubChem CID 167634351) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one
• PubChem CID: 167634351
• Molecular Formula: C31H35N5O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.25
• IUPAC Name: (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one
• SMILES: Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)C2N=CC(c3cccnc3)=N2)cc1
• InChI: InChI=1S/C31H35N5O3S/c1-18(2)28(30-33-15-25(35-30)23-6-5-11-32-14-23)31(39)36-16-24(37)13-26(36)27(38)12-19(3)21-7-9-22(10-8-21)29-20(4)34-17-40-29/h5-11,14-15,17-19,24,26,28,30,37H,12-13,16H2,1-4H3/t19-,24-,26+,28-,30?/m1/s1
• InChIKey: REFJBTSHYWSMHF-XHEZQCCVSA-N
• XLogP: 4.71
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one?

The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one (CID 167634351) is (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one.

What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one?

The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one is Cc1ncsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)C2N=CC(c3cccnc3)=N2)cc1.

What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one?

The InChIKey is REFJBTSHYWSMHF-XHEZQCCVSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-18(2)28(30-33-15-25(35-30)23-6-5-11-32-14-23)31(39)36-16-24(37)13-26(36)27(38)12-19(3)21-7-9-22(10-8-21)29-20(4)34-17-40-29/h5-11,14-15,17-19,24,26,28,30,37H,12-13,16H2,1-4H3/t19-,24-,26+,28-,30?/m1/s1.

What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one?

(2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one has a molecular weight of 557.72 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methyl-2-(4-pyridin-3-yl-2H-imidazol-2-yl)butan-1-one is sourced from PubChem (CID 167634351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).