4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid

C30H25ClFN7O5 — CID 163394526

About 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid (PubChem CID 163394526) has the molecular formula C30H25ClFN7O5 and a molecular weight of 618.03 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid
• PubChem CID: 163394526
• Molecular Formula: C30H25ClFN7O5
• Molecular Weight: 618.03 g/mol
• Exact Mass: 617.16
• IUPAC Name: 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid
• SMILES: O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H25ClFN7O5/c31-23-11-12-25(39-17-33-36-37-39)22(28(23)32)10-13-26(40)35-24(29(42)34-20-8-6-19(7-9-20)30(43)44)16-18-3-1-4-21(15-18)38-14-2-5-27(38)41/h1,3-4,6-13,15,17,24H,2,5,14,16H2,(H,34,42)(H,35,40)(H,43,44)/b13-10+/t24-/m0/s1
• InChIKey: ZJGFKTYQNHDJPT-MURVUTHMSA-N
• XLogP: 3.66
• TPSA: 159.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.03
LogP ≤ 5	3.66
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)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid (CID 163394526) is 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid is O=C(/C=C/c1c(-n2cnnn2)ccc(Cl)c1F)N[C@@H](Cc1cccc(N2CCCC2=O)c1)C(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid?

The InChIKey is ZJGFKTYQNHDJPT-MURVUTHMSA-N. The full InChI is InChI=1S/C30H25ClFN7O5/c31-23-11-12-25(39-17-33-36-37-39)22(28(23)32)10-13-26(40)35-24(29(42)34-20-8-6-19(7-9-20)30(43)44)16-18-3-1-4-21(15-18)38-14-2-5-27(38)41/h1,3-4,6-13,15,17,24H,2,5,14,16H2,(H,34,42)(H,35,40)(H,43,44)/b13-10+/t24-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid?

4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid has a molecular weight of 618.03 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 163394526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).