2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid

C24H25BrN4O4S — CID 87586931

About 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid

2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 87586931) has the molecular formula C24H25BrN4O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid
• PubChem CID: 87586931
• Molecular Formula: C24H25BrN4O4S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.08
• IUPAC Name: 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid
• SMILES: Nc1nc(CC(=O)Nc2ccc(CC3CCC([C@H](O)c4ccccc4)N3C(=O)O)cc2Br)cs1
• InChI: InChI=1S/C24H25BrN4O4S/c25-18-11-14(6-8-19(18)28-21(30)12-16-13-34-23(26)27-16)10-17-7-9-20(29(17)24(32)33)22(31)15-4-2-1-3-5-15/h1-6,8,11,13,17,20,22,31H,7,9-10,12H2,(H2,26,27)(H,28,30)(H,32,33)/t17?,20?,22-/m1/s1
• InChIKey: WCSSIBSLMNYFGY-INXVGGANSA-N
• XLogP: 4.46
• TPSA: 128.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid (CID 87586931) is 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid is Nc1nc(CC(=O)Nc2ccc(CC3CCC([C@H](O)c4ccccc4)N3C(=O)O)cc2Br)cs1.

What is the InChIKey of 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid?

The InChIKey is WCSSIBSLMNYFGY-INXVGGANSA-N. The full InChI is InChI=1S/C24H25BrN4O4S/c25-18-11-14(6-8-19(18)28-21(30)12-16-13-34-23(26)27-16)10-17-7-9-20(29(17)24(32)33)22(31)15-4-2-1-3-5-15/h1-6,8,11,13,17,20,22,31H,7,9-10,12H2,(H2,26,27)(H,28,30)(H,32,33)/t17?,20?,22-/m1/s1.

What are the key properties of 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid?

2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 545.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-bromophenyl]methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).