2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid

C24H35BN4O8 — CID 175323452

About 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid

2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid (PubChem CID 175323452) has the molecular formula C24H35BN4O8 and a molecular weight of 518.38 g/mol. Its IUPAC name is 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
• PubChem CID: 175323452
• Molecular Formula: C24H35BN4O8
• Molecular Weight: 518.38 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid
• SMILES: CC(C)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCCC1C(=O)N[C@H](B(O)O)C(C)C
• InChI: InChI=1S/C24H35BN4O8/c1-13(2)19(27-22(33)16-9-7-15(8-10-16)21(32)26-12-18(30)31)24(35)29-11-5-6-17(29)23(34)28-20(14(3)4)25(36)37/h7-10,13-14,17,19-20,36-37H,5-6,11-12H2,1-4H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)/t17?,19?,20-/m0/s1
• InChIKey: YANDVKGDNVODIY-UUKMXZOPSA-N
• XLogP: -0.60
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid (CID 175323452) is 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid is CC(C)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(=O)N1CCCC1C(=O)N[C@H](B(O)O)C(C)C.

What is the InChIKey of 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?

The InChIKey is YANDVKGDNVODIY-UUKMXZOPSA-N. The full InChI is InChI=1S/C24H35BN4O8/c1-13(2)19(27-22(33)16-9-7-15(8-10-16)21(32)26-12-18(30)31)24(35)29-11-5-6-17(29)23(34)28-20(14(3)4)25(36)37/h7-10,13-14,17,19-20,36-37H,5-6,11-12H2,1-4H3,(H,26,32)(H,27,33)(H,28,34)(H,30,31)/t17?,19?,20-/m0/s1.

What are the key properties of 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid?

2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid has a molecular weight of 518.38 g/mol, XLogP of -0.60, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[2-[[(1R)-1-borono-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 175323452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).