4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid

C28H29F3N6O9S — CID 87063466

IUPAC4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O9S/c1-27(40,18-35-16-24(37(43)44)32-25(35)47(45,46)23-11-9-21(10-12-23)36(41)42)17-34-14-13-33(26(38)39)15-22(34)4-2-3-19-5-7-20(8-6-19)28(29,30)31/h2-3,5-12,16,22,40H,4,13-15,17-18H2,1H3,(H,38,39)/t22?,27-/m0/s1
InChIKeyKPNVOCDHLFXMBK-ZUILJJEPSA-N
MW682.63 g/mol
LogP4.07
Rot. Bonds11

About 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid

4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (PubChem CID 87063466) has the molecular formula C28H29F3N6O9S and a molecular weight of 682.63 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
PubChem CID87063466
Molecular FormulaC28H29F3N6O9S
Molecular Weight682.63 g/mol
Exact Mass682.17
IUPAC Name4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O9S/c1-27(40,18-35-16-24(37(43)44)32-25(35)47(45,46)23-11-9-21(10-12-23)36(41)42)17-34-14-13-33(26(38)39)15-22(34)4-2-3-19-5-7-20(8-6-19)28(29,30)31/h2-3,5-12,16,22,40H,4,13-15,17-18H2,1H3,(H,38,39)/t22?,27-/m0/s1
InChIKeyKPNVOCDHLFXMBK-ZUILJJEPSA-N
XLogP4.07
TPSA202.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (CID 87063466) is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is C[C@](O)(CN1CCN(C(=O)O)CC1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The InChIKey is KPNVOCDHLFXMBK-ZUILJJEPSA-N. The full InChI is InChI=1S/C28H29F3N6O9S/c1-27(40,18-35-16-24(37(43)44)32-25(35)47(45,46)23-11-9-21(10-12-23)36(41)42)17-34-14-13-33(26(38)39)15-22(34)4-2-3-19-5-7-20(8-6-19)28(29,30)31/h2-3,5-12,16,22,40H,4,13-15,17-18H2,1H3,(H,38,39)/t22?,27-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid has a molecular weight of 682.63 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfonylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).