(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid

C28H32N4O5S — CID 68587072

About (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid

(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid (PubChem CID 68587072) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
• PubChem CID: 68587072
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid
• SMILES: CCC[C@H](NS(=O)(=O)N1CCN(c2ccc(/C=C/c3ccc4cccc(C(N)=O)c4c3)cc2)CC1)C(=O)O
• InChI: InChI=1S/C28H32N4O5S/c1-2-4-26(28(34)35)30-38(36,37)32-17-15-31(16-18-32)23-13-10-20(11-14-23)7-8-21-9-12-22-5-3-6-24(27(29)33)25(22)19-21/h3,5-14,19,26,30H,2,4,15-18H2,1H3,(H2,29,33)(H,34,35)/b8-7+/t26-/m0/s1
• InChIKey: DUVCSOHRNUOEDT-GJTXFRBNSA-N
• XLogP: 3.32
• TPSA: 133.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid (CID 68587072) is (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)N1CCN(c2ccc(/C=C/c3ccc4cccc(C(N)=O)c4c3)cc2)CC1)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?

The InChIKey is DUVCSOHRNUOEDT-GJTXFRBNSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-2-4-26(28(34)35)30-38(36,37)32-17-15-31(16-18-32)23-13-10-20(11-14-23)7-8-21-9-12-22-5-3-6-24(27(29)33)25(22)19-21/h3,5-14,19,26,30H,2,4,15-18H2,1H3,(H2,29,33)(H,34,35)/b8-7+/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid?

(2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid has a molecular weight of 536.65 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[(E)-2-(8-carbamoylnaphthalen-2-yl)ethenyl]phenyl]piperazin-1-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 68587072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).