phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate

C31H35FN4O5S — CID 164619147

IUPACphenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate
SMILESO=C(N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1
InChIInChI=1S/C31H35FN4O5S/c32-29(42(39,40)41-27-14-8-3-9-15-27)23-26(17-16-24-10-4-1-5-11-24)34-30(37)28(22-25-12-6-2-7-13-25)35-31(38)36-20-18-33-19-21-36/h1-15,23,26,28,33H,16-22H2,(H,34,37)(H,35,38)/b29-23+/t26-,28-/m0/s1
InChIKeyKAZGWSBGPIBEQD-BIEUXEHQSA-N
MW594.71 g/mol
LogP3.55
Rot. Bonds12

About phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate

phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate (PubChem CID 164619147) has the molecular formula C31H35FN4O5S and a molecular weight of 594.71 g/mol. Its IUPAC name is phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate.

Molecular Properties

Compound Namephenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate
PubChem CID164619147
Molecular FormulaC31H35FN4O5S
Molecular Weight594.71 g/mol
Exact Mass594.23
IUPAC Namephenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate
SMILESO=C(N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1
InChIInChI=1S/C31H35FN4O5S/c32-29(42(39,40)41-27-14-8-3-9-15-27)23-26(17-16-24-10-4-1-5-11-24)34-30(37)28(22-25-12-6-2-7-13-25)35-31(38)36-20-18-33-19-21-36/h1-15,23,26,28,33H,16-22H2,(H,34,37)(H,35,38)/b29-23+/t26-,28-/m0/s1
InChIKeyKAZGWSBGPIBEQD-BIEUXEHQSA-N
XLogP3.55
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate?
The IUPAC name of phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate (CID 164619147) is phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate.
What is the SMILES notation for phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate?
The canonical SMILES for phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate is O=C(N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1.
What is the InChIKey of phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate?
The InChIKey is KAZGWSBGPIBEQD-BIEUXEHQSA-N. The full InChI is InChI=1S/C31H35FN4O5S/c32-29(42(39,40)41-27-14-8-3-9-15-27)23-26(17-16-24-10-4-1-5-11-24)34-30(37)28(22-25-12-6-2-7-13-25)35-31(38)36-20-18-33-19-21-36/h1-15,23,26,28,33H,16-22H2,(H,34,37)(H,35,38)/b29-23+/t26-,28-/m0/s1.
What are the key properties of phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate?
phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate has a molecular weight of 594.71 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E,3S)-1-fluoro-5-phenyl-3-[[(2S)-3-phenyl-2-(piperazine-1-carbonylamino)propanoyl]amino]pent-1-ene-1-sulfonate is sourced from PubChem (CID 164619147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).