4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid

C33H32Cl2N8O5 — CID 166629368

About 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid

4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid (PubChem CID 166629368) has the molecular formula C33H32Cl2N8O5 and a molecular weight of 691.58 g/mol. Its IUPAC name is 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid
• PubChem CID: 166629368
• Molecular Formula: C33H32Cl2N8O5
• Molecular Weight: 691.58 g/mol
• Exact Mass: 690.19
• IUPAC Name: 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H32Cl2N8O5/c34-25-3-1-2-22(18-25)20-41-14-16-42(17-15-41)31(45)13-10-28(32(46)37-27-8-4-23(5-9-27)33(47)48)38-30(44)12-6-24-19-26(35)7-11-29(24)43-21-36-39-40-43/h1-9,11-12,18-19,21,28H,10,13-17,20H2,(H,37,46)(H,38,44)(H,47,48)/b12-6+/t28-/m0/s1
• InChIKey: AJJAATMBUDIYHP-MRRXXYCUSA-N
• XLogP: 3.93
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid (CID 166629368) is 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid?

The InChIKey is AJJAATMBUDIYHP-MRRXXYCUSA-N. The full InChI is InChI=1S/C33H32Cl2N8O5/c34-25-3-1-2-22(18-25)20-41-14-16-42(17-15-41)31(45)13-10-28(32(46)37-27-8-4-23(5-9-27)33(47)48)38-30(44)12-6-24-19-26(35)7-11-29(24)43-21-36-39-40-43/h1-9,11-12,18-19,21,28H,10,13-17,20H2,(H,37,46)(H,38,44)(H,47,48)/b12-6+/t28-/m0/s1.

What are the key properties of 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid?

4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid has a molecular weight of 691.58 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-oxopentanoyl]amino]benzoic acid is sourced from PubChem (CID 166629368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).