(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid

C31H35ClN4O6 — CID 68821250

About (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid (PubChem CID 68821250) has the molecular formula C31H35ClN4O6 and a molecular weight of 595.10 g/mol. Its IUPAC name is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid
• PubChem CID: 68821250
• Molecular Formula: C31H35ClN4O6
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.22
• IUPAC Name: (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid
• SMILES: C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)[C@H](CC1CCCCC1)n1cccc1)C(=O)O
• InChI: InChI=1S/C31H35ClN4O6/c1-20(31(41)42)34-36(30(40)27(35-14-5-6-15-35)17-21-8-3-2-4-9-21)29(39)25-13-12-23(18-26(25)32)28(38)33-19-22-10-7-11-24(37)16-22/h5-7,10-16,18,20-21,27,34,37H,2-4,8-9,17,19H2,1H3,(H,33,38)(H,41,42)/t20-,27-/m0/s1
• InChIKey: LYOXWSJNISTHJS-DCFHFQCYSA-N
• XLogP: 4.94
• TPSA: 140.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid (CID 68821250) is (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid is C[C@H](NN(C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)[C@H](CC1CCCCC1)n1cccc1)C(=O)O.

What is the InChIKey of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid?

The InChIKey is LYOXWSJNISTHJS-DCFHFQCYSA-N. The full InChI is InChI=1S/C31H35ClN4O6/c1-20(31(41)42)34-36(30(40)27(35-14-5-6-15-35)17-21-8-3-2-4-9-21)29(39)25-13-12-23(18-26(25)32)28(38)33-19-22-10-7-11-24(37)16-22/h5-7,10-16,18,20-21,27,34,37H,2-4,8-9,17,19H2,1H3,(H,33,38)(H,41,42)/t20-,27-/m0/s1.

What are the key properties of (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid?

(2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid has a molecular weight of 595.10 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]-2-[(2S)-3-cyclohexyl-2-pyrrol-1-ylpropanoyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 68821250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).