4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid

C32H31ClN8O5 — CID 166636491

About 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid

4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 166636491) has the molecular formula C32H31ClN8O5 and a molecular weight of 643.10 g/mol. Its IUPAC name is 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
• PubChem CID: 166636491
• Molecular Formula: C32H31ClN8O5
• Molecular Weight: 643.10 g/mol
• Exact Mass: 642.21
• IUPAC Name: 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H31ClN8O5/c33-25-9-12-28(41-21-34-37-38-41)24(18-25)8-13-29(42)36-27(31(44)35-26-10-6-23(7-11-26)32(45)46)19-30(43)40-16-14-39(15-17-40)20-22-4-2-1-3-5-22/h1-13,18,21,27H,14-17,19-20H2,(H,35,44)(H,36,42)(H,45,46)/b13-8+/t27-/m0/s1
• InChIKey: QIZADITWMZMFLB-MJZVOSTQSA-N
• XLogP: 2.89
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.10
LogP ≤ 5	2.89
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)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid (CID 166636491) is 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is QIZADITWMZMFLB-MJZVOSTQSA-N. The full InChI is InChI=1S/C32H31ClN8O5/c33-25-9-12-28(41-21-34-37-38-41)24(18-25)8-13-29(42)36-27(31(44)35-26-10-6-23(7-11-26)32(45)46)19-30(43)40-16-14-39(15-17-40)20-22-4-2-1-3-5-22/h1-13,18,21,27H,14-17,19-20H2,(H,35,44)(H,36,42)(H,45,46)/b13-8+/t27-/m0/s1.

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

4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 643.10 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-4-(4-benzylpiperazin-1-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 166636491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).