(2S)-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-ylimidazol-1-yl)butan-1-one

C31H35N5O3S — CID 159236982

About (2S)-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-ylimidazol-1-yl)butan-1-one

(2S)-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-ylimidazol-1-yl)butan-1-one (PubChem CID 159236982) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S)-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-ylimidazol-1-yl)butan-1-one.

Molecular Properties

• Compound Name: (2S)-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-ylimidazol-1-yl)butan-1-one
• PubChem CID: 159236982
• Molecular Formula: C31H35N5O3S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.25
• IUPAC Name: (2S)-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-ylimidazol-1-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)n2cnc(-c3cccnc3)c2)cc1
• InChI: InChI=1S/C31H35N5O3S/c1-19(2)29(35-16-26(33-17-35)24-6-5-11-32-14-24)31(39)36-15-25(37)13-27(36)28(38)12-20(3)22-7-9-23(10-8-22)30-21(4)34-18-40-30/h5-11,14,16-20,25,27,29,37H,12-13,15H2,1-4H3/t20-,25-,27+,29+/m1/s1
• InChIKey: MDMWNADQXMHADH-VZBPIRJLSA-N
• XLogP: 5.30
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-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-ylimidazol-1-yl)butan-1-one?

The IUPAC name of (2S)-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-ylimidazol-1-yl)butan-1-one (CID 159236982) is (2S)-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-ylimidazol-1-yl)butan-1-one.

What is the SMILES notation for (2S)-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-ylimidazol-1-yl)butan-1-one?

The canonical SMILES for (2S)-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-ylimidazol-1-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)n2cnc(-c3cccnc3)c2)cc1.

What is the InChIKey of (2S)-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-ylimidazol-1-yl)butan-1-one?

The InChIKey is MDMWNADQXMHADH-VZBPIRJLSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-19(2)29(35-16-26(33-17-35)24-6-5-11-32-14-24)31(39)36-15-25(37)13-27(36)28(38)12-20(3)22-7-9-23(10-8-22)30-21(4)34-18-40-30/h5-11,14,16-20,25,27,29,37H,12-13,15H2,1-4H3/t20-,25-,27+,29+/m1/s1.

What are the key properties of (2S)-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-ylimidazol-1-yl)butan-1-one?

(2S)-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-ylimidazol-1-yl)butan-1-one has a molecular weight of 557.72 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-ylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 159236982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).