(2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C27H28N6O4S — CID 54587769

About (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54587769) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• PubChem CID: 54587769
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
• SMILES: CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
• InChI: InChI=1S/C27H28N6O4S/c1-16(17-8-10-19(11-9-17)33-13-5-12-29-33)30-25(36)23(34)24(35)26(37)32-14-18-6-3-4-7-20(18)22(32)21-15-38-27(28-2)31-21/h3-13,15-16,22-24,34-35H,14H2,1-2H3,(H,28,31)(H,30,36)/t16-,22-,23-,24-/m1/s1
• InChIKey: LOTUNSOIIWVNBG-JUJUEEDWSA-N
• XLogP: 2.40
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54587769) is (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc([C@H]2c3ccccc3CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.

What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

The InChIKey is LOTUNSOIIWVNBG-JUJUEEDWSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-16(17-8-10-19(11-9-17)33-13-5-12-29-33)30-25(36)23(34)24(35)26(37)32-14-18-6-3-4-7-20(18)22(32)21-15-38-27(28-2)31-21/h3-13,15-16,22-24,34-35H,14H2,1-2H3,(H,28,31)(H,30,36)/t16-,22-,23-,24-/m1/s1.

What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?

(2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 532.63 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-4-[(1R)-1-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-dihydroisoindol-2-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54587769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).