(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

C31H36N4O10S — CID 10032278

About (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10032278) has the molecular formula C31H36N4O10S and a molecular weight of 656.71 g/mol. Its IUPAC name is (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10032278
• Molecular Formula: C31H36N4O10S
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.22
• IUPAC Name: (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc(CC(=O)O)c2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
• InChI: InChI=1S/C31H36N4O10S/c1-2-3-4-5-12-24(34-18-27(32-19-34)33-29(38)23-11-6-7-13-26(23)46(42,43)44)30(39)35-17-22(16-25(35)31(40)41)45-21-10-8-9-20(14-21)15-28(36)37/h6-11,13-14,18-19,22,24-25H,2-5,12,15-17H2,1H3,(H,33,38)(H,36,37)(H,40,41)(H,42,43,44)/t22-,24+,25-/m0/s1
• InChIKey: ZFSWIYPOUBXJBM-CAOCKLPOSA-N
• XLogP: 3.65
• TPSA: 205.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 10032278) is (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is CCCCCC[C@H](C(=O)N1C[C@@H](Oc2cccc(CC(=O)O)c2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1.

What is the InChIKey of (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZFSWIYPOUBXJBM-CAOCKLPOSA-N. The full InChI is InChI=1S/C31H36N4O10S/c1-2-3-4-5-12-24(34-18-27(32-19-34)33-29(38)23-11-6-7-13-26(23)46(42,43)44)30(39)35-17-22(16-25(35)31(40)41)45-21-10-8-9-20(14-21)15-28(36)37/h6-11,13-14,18-19,22,24-25H,2-5,12,15-17H2,1H3,(H,33,38)(H,36,37)(H,40,41)(H,42,43,44)/t22-,24+,25-/m0/s1.

What are the key properties of (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 656.71 g/mol, XLogP of 3.65, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[3-(carboxymethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10032278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).