[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid

C28H35BN4O6S2 — CID 153388570

About [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid

[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid (PubChem CID 153388570) has the molecular formula C28H35BN4O6S2 and a molecular weight of 598.56 g/mol. Its IUPAC name is [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid.

Molecular Properties

• Compound Name: [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid
• PubChem CID: 153388570
• Molecular Formula: C28H35BN4O6S2
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.21
• IUPAC Name: [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(B(O)O)s2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H35BN4O6S2/c1-15(17-6-8-18(9-7-17)23-16(2)30-14-40-23)31-25(35)20-12-19(34)13-33(20)27(37)24(28(3,4)5)32-26(36)21-10-11-22(41-21)29(38)39/h6-11,14-15,19-20,24,34,38-39H,12-13H2,1-5H3,(H,31,35)(H,32,36)/t15-,19+,20-,24+/m0/s1
• InChIKey: FMKLTKQHQDBHJN-RXYORGTDSA-N
• XLogP: 1.84
• TPSA: 152.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid?

The IUPAC name of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid (CID 153388570) is [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid.

What is the SMILES notation for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid?

The canonical SMILES for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(B(O)O)s2)C(C)(C)C)cc1.

What is the InChIKey of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid?

The InChIKey is FMKLTKQHQDBHJN-RXYORGTDSA-N. The full InChI is InChI=1S/C28H35BN4O6S2/c1-15(17-6-8-18(9-7-17)23-16(2)30-14-40-23)31-25(35)20-12-19(34)13-33(20)27(37)24(28(3,4)5)32-26(36)21-10-11-22(41-21)29(38)39/h6-11,14-15,19-20,24,34,38-39H,12-13H2,1-5H3,(H,31,35)(H,32,36)/t15-,19+,20-,24+/m0/s1.

What are the key properties of [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid?

[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid has a molecular weight of 598.56 g/mol, XLogP of 1.84, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 153388570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).