(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid

C24H28ClN5O9S2 — CID 14153858

About (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid (PubChem CID 14153858) has the molecular formula C24H28ClN5O9S2 and a molecular weight of 630.10 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid
• PubChem CID: 14153858
• Molecular Formula: C24H28ClN5O9S2
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.10
• IUPAC Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C/C(=N/c2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)C[C@H]1C(=O)O
• InChI: InChI=1S/C24H28ClN5O9S2/c1-13(28-17(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-18-10-16(25)20(40(26,36)37)11-21(18)41(27,38)39/h2-6,10-11,13,17,19,28H,7-9,12H2,1H3,(H,32,33)(H,34,35)(H2,26,36,37)(H2,27,38,39)/b29-15+/t13-,17-,19-/m0/s1
• InChIKey: VYYRMHOBYKGAIN-ARZOBVKDSA-N
• XLogP: 0.46
• TPSA: 239.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid (CID 14153858) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C/C(=N/c2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)C[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid?

The InChIKey is VYYRMHOBYKGAIN-ARZOBVKDSA-N. The full InChI is InChI=1S/C24H28ClN5O9S2/c1-13(28-17(23(32)33)8-7-14-5-3-2-4-6-14)22(31)30-12-15(9-19(30)24(34)35)29-18-10-16(25)20(40(26,36)37)11-21(18)41(27,38)39/h2-6,10-11,13,17,19,28H,7-9,12H2,1H3,(H,32,33)(H,34,35)(H2,26,36,37)(H2,27,38,39)/b29-15+/t13-,17-,19-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid has a molecular weight of 630.10 g/mol, XLogP of 0.46, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-(5-chloro-2,4-disulfamoylphenyl)iminopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14153858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).