2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C30H30N2O6S — CID 56614807

About 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 56614807) has the molecular formula C30H30N2O6S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 56614807
• Molecular Formula: C30H30N2O6S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(SCCC(=O)N1C(c2ccccc2O)CC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C30H30N2O6S/c33-26-14-8-7-13-22(26)24-15-16-25(28(35)31-23(29(36)37)19-20-9-3-1-4-10-20)32(24)27(34)17-18-39-30(38)21-11-5-2-6-12-21/h1-14,23-25,33H,15-19H2,(H,31,35)(H,36,37)/t23?,24?,25-/m0/s1
• InChIKey: MJBQVUZOSVVGLD-STEQJIOHSA-N
• XLogP: 4.20
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 56614807) is 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is O=C(SCCC(=O)N1C(c2ccccc2O)CC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is MJBQVUZOSVVGLD-STEQJIOHSA-N. The full InChI is InChI=1S/C30H30N2O6S/c33-26-14-8-7-13-22(26)24-15-16-25(28(35)31-23(29(36)37)19-20-9-3-1-4-10-20)32(24)27(34)17-18-39-30(38)21-11-5-2-6-12-21/h1-14,23-25,33H,15-19H2,(H,31,35)(H,36,37)/t23?,24?,25-/m0/s1.

What are the key properties of 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?

2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 546.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-(3-benzoylsulfanylpropanoyl)-5-(2-hydroxyphenyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56614807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).