lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

C27H36BLiN3O7+ — CID 25052648

About lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid

lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (PubChem CID 25052648) has the molecular formula C27H36BLiN3O7+ and a molecular weight of 532.35 g/mol. Its IUPAC name is lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

Molecular Properties

• Compound Name: lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
• PubChem CID: 25052648
• Molecular Formula: C27H36BLiN3O7+
• Molecular Weight: 532.35 g/mol
• Exact Mass: 532.28
• IUPAC Name: lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid
• SMILES: COCCC[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O.[Li+]
• InChI: InChI=1S/C27H36BN3O7.Li/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21;/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32);/q;+1/t22-,23?,24-;/m1./s1
• InChIKey: MLQKXTODIMHCOB-FTTSJLASSA-N
• XLogP: -1.56
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The IUPAC name of lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid (CID 25052648) is lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid.

What is the SMILES notation for lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The canonical SMILES for lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is COCCC[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O.[Li+].

What is the InChIKey of lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?

The InChIKey is MLQKXTODIMHCOB-FTTSJLASSA-N. The full InChI is InChI=1S/C27H36BN3O7.Li/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21;/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32);/q;+1/t22-,23?,24-;/m1./s1.

What are the key properties of lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid?

lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid has a molecular weight of 532.35 g/mol, XLogP of -1.56, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(1S)-4-methoxy-1-[[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic acid is sourced from PubChem (CID 25052648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).