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

C26H26ClN7O5 — CID 59402213

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

4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid (PubChem CID 59402213) has the molecular formula C26H26ClN7O5 and a molecular weight of 551.99 g/mol. Its IUPAC name is 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
• PubChem CID: 59402213
• Molecular Formula: C26H26ClN7O5
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.17
• IUPAC Name: 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid
• SMILES: CC(=O)N1CCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C26H26ClN7O5/c1-16(35)33-11-10-17(14-33)12-22(25(37)29-21-6-2-18(3-7-21)26(38)39)30-24(36)9-4-19-13-20(27)5-8-23(19)34-15-28-31-32-34/h2-9,13,15,17,22H,10-12,14H2,1H3,(H,29,37)(H,30,36)(H,38,39)/b9-4+/t17?,22-/m0/s1
• InChIKey: ZTBPHASNEWRYLX-NGHJCSSTSA-N
• XLogP: 2.41
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid (CID 59402213) is 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid is CC(=O)N1CCC(C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)C1.

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

The InChIKey is ZTBPHASNEWRYLX-NGHJCSSTSA-N. The full InChI is InChI=1S/C26H26ClN7O5/c1-16(35)33-11-10-17(14-33)12-22(25(37)29-21-6-2-18(3-7-21)26(38)39)30-24(36)9-4-19-13-20(27)5-8-23(19)34-15-28-31-32-34/h2-9,13,15,17,22H,10-12,14H2,1H3,(H,29,37)(H,30,36)(H,38,39)/b9-4+/t17?,22-/m0/s1.

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

4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid has a molecular weight of 551.99 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-3-(1-acetylpyrrolidin-3-yl)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 59402213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).