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

C28H29F3N6O7S — CID 87063479

IUPAC4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-])nc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-8-3-2-7-22(23)36(41)42)17-34-14-13-33(26(38)39)15-21(34)6-4-5-19-9-11-20(12-10-19)28(29,30)31/h2-5,7-12,16,21,40H,6,13-15,17-18H2,1H3,(H,38,39)/t21?,27-/m0/s1
InChIKeyRTXCLRAMIBOFRR-YQAGWJQESA-N
MW650.64 g/mol
LogP5.39
Rot. Bonds11

About 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (PubChem CID 87063479) has the molecular formula C28H29F3N6O7S and a molecular weight of 650.64 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
PubChem CID87063479
Molecular FormulaC28H29F3N6O7S
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Name4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-])nc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-8-3-2-7-22(23)36(41)42)17-34-14-13-33(26(38)39)15-21(34)6-4-5-19-9-11-20(12-10-19)28(29,30)31/h2-5,7-12,16,21,40H,6,13-15,17-18H2,1H3,(H,38,39)/t21?,27-/m0/s1
InChIKeyRTXCLRAMIBOFRR-YQAGWJQESA-N
XLogP5.39
TPSA168.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (CID 87063479) is 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-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-])nc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The InChIKey is RTXCLRAMIBOFRR-YQAGWJQESA-N. The full InChI is InChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-8-3-2-7-22(23)36(41)42)17-34-14-13-33(26(38)39)15-21(34)6-4-5-19-9-11-20(12-10-19)28(29,30)31/h2-5,7-12,16,21,40H,6,13-15,17-18H2,1H3,(H,38,39)/t21?,27-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-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-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid has a molecular weight of 650.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(2-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87063479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).