1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

C48H50N4O10S — CID 91049249

IUPAC1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1c(C=CC(=O)N2CCCC(C(=O)O)C2)ccc(Sc2ccc(C=CC(=O)N3CCCC(C(=O)O)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C48H50N4O10S/c1-29(2)35-13-5-7-15-37(35)43-31(19-23-41(53)49-25-9-11-33(27-49)47(55)56)17-21-39(45(43)51(59)60)63-40-22-18-32(20-24-42(54)50-26-10-12-34(28-50)48(57)58)44(46(40)52(61)62)38-16-8-6-14-36(38)30(3)4/h5-8,13-24,29-30,33-34H,9-12,25-28H2,1-4H3,(H,55,56)(H,57,58)
InChIKeyUGXJAHAWVUSGRT-UHFFFAOYSA-N
MW875.01 g/mol
LogP9.91
Rot. Bonds14

About 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 91049249) has the molecular formula C48H50N4O10S and a molecular weight of 875.01 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID91049249
Molecular FormulaC48H50N4O10S
Molecular Weight875.01 g/mol
Exact Mass874.32
IUPAC Name1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1-c1c(C=CC(=O)N2CCCC(C(=O)O)C2)ccc(Sc2ccc(C=CC(=O)N3CCCC(C(=O)O)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C48H50N4O10S/c1-29(2)35-13-5-7-15-37(35)43-31(19-23-41(53)49-25-9-11-33(27-49)47(55)56)17-21-39(45(43)51(59)60)63-40-22-18-32(20-24-42(54)50-26-10-12-34(28-50)48(57)58)44(46(40)52(61)62)38-16-8-6-14-36(38)30(3)4/h5-8,13-24,29-30,33-34H,9-12,25-28H2,1-4H3,(H,55,56)(H,57,58)
InChIKeyUGXJAHAWVUSGRT-UHFFFAOYSA-N
XLogP9.91
TPSA201.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.01
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 91049249) is 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid is CC(C)c1ccccc1-c1c(C=CC(=O)N2CCCC(C(=O)O)C2)ccc(Sc2ccc(C=CC(=O)N3CCCC(C(=O)O)C3)c(-c3ccccc3C(C)C)c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is UGXJAHAWVUSGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N4O10S/c1-29(2)35-13-5-7-15-37(35)43-31(19-23-41(53)49-25-9-11-33(27-49)47(55)56)17-21-39(45(43)51(59)60)63-40-22-18-32(20-24-42(54)50-26-10-12-34(28-50)48(57)58)44(46(40)52(61)62)38-16-8-6-14-36(38)30(3)4/h5-8,13-24,29-30,33-34H,9-12,25-28H2,1-4H3,(H,55,56)(H,57,58).
What are the key properties of 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 875.01 g/mol, XLogP of 9.91, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 91049249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).