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

C28H29F3N6O7S — CID 91046429

IUPAC(3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)C[C@@H]1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-11-9-21(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
InChIKeyUCYDHZCWERBRGD-CUNXSJBXSA-N
MW650.64 g/mol
LogP5.39
Rot. Bonds11

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

(3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (PubChem CID 91046429) has the molecular formula C28H29F3N6O7S and a molecular weight of 650.64 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
PubChem CID91046429
Molecular FormulaC28H29F3N6O7S
Molecular Weight650.64 g/mol
Exact Mass650.18
IUPAC Name(3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid
SMILESC[C@](O)(CN1CCN(C(=O)O)C[C@@H]1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-11-9-21(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
InChIKeyUCYDHZCWERBRGD-CUNXSJBXSA-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 (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid (CID 91046429) is (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-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)C[C@@H]1CC=Cc1ccc(C(F)(F)F)cc1)Cn1cc([N+](=O)[O-])nc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
The InChIKey is UCYDHZCWERBRGD-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H29F3N6O7S/c1-27(40,18-35-16-24(37(43)44)32-25(35)45-23-11-9-21(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 (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid?
(3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-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 (3S)-4-[(2S)-2-hydroxy-2-methyl-3-[4-nitro-2-(4-nitrophenyl)sulfanylimidazol-1-yl]propyl]-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 91046429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).