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

C32H38N4O10S — CID 10078186

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

(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10078186) has the molecular formula C32H38N4O10S and a molecular weight of 670.74 g/mol. Its IUPAC name is (2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 10078186
• Molecular Formula: C32H38N4O10S
• Molecular Weight: 670.74 g/mol
• Exact Mass: 670.23
• IUPAC Name: (2S,4S)-4-[4-(2-carboxyethyl)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](Oc2ccc(CCC(=O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1
• InChI: InChI=1S/C32H38N4O10S/c1-2-3-4-5-9-25(35-19-28(33-20-35)34-30(39)24-8-6-7-10-27(24)47(43,44)45)31(40)36-18-23(17-26(36)32(41)42)46-22-14-11-21(12-15-22)13-16-29(37)38/h6-8,10-12,14-15,19-20,23,25-26H,2-5,9,13,16-18H2,1H3,(H,34,39)(H,37,38)(H,41,42)(H,43,44,45)/t23-,25+,26-/m0/s1
• InChIKey: LMBDRLMLSWFMLR-DMDYGQEQSA-N
• XLogP: 4.04
• TPSA: 205.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.74
LogP ≤ 5	4.04
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-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid (CID 10078186) is (2S,4S)-4-[4-(2-carboxyethyl)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-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[4-(2-carboxyethyl)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](Oc2ccc(CCC(=O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1.

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

The InChIKey is LMBDRLMLSWFMLR-DMDYGQEQSA-N. The full InChI is InChI=1S/C32H38N4O10S/c1-2-3-4-5-9-25(35-19-28(33-20-35)34-30(39)24-8-6-7-10-27(24)47(43,44)45)31(40)36-18-23(17-26(36)32(41)42)46-22-14-11-21(12-15-22)13-16-29(37)38/h6-8,10-12,14-15,19-20,23,25-26H,2-5,9,13,16-18H2,1H3,(H,34,39)(H,37,38)(H,41,42)(H,43,44,45)/t23-,25+,26-/m0/s1.

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

(2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 670.74 g/mol, XLogP of 4.04, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[4-(2-carboxyethyl)phenoxy]-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10078186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).