1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid

C50H44F6N4O14S — CID 22498459

IUPAC1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
SMILESCOC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(=O)OC)CC4C(=O)O)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C(C(=O)O)C1
InChIInChI=1S/C50H44F6N4O14S/c1-69-47(67)57-17-19-59(33(25-57)45(63)64)39(61)13-7-27-5-11-37(43(49(51,52)53)41(27)31-3-9-35-29(23-31)15-21-71-73-35)75-38-12-6-28(8-14-40(62)60-20-18-58(48(68)70-2)26-34(60)46(65)66)42(44(38)50(54,55)56)32-4-10-36-30(24-32)16-22-72-74-36/h3-14,23-24,33-34H,15-22,25-26H2,1-2H3,(H,63,64)(H,65,66)/b13-7+,14-8+
InChIKeyCDBOHOMYABOQJM-FNCQTZNRSA-N
MW1070.97 g/mol
LogP7.70
Rot. Bonds10

About 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid

1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 22498459) has the molecular formula C50H44F6N4O14S and a molecular weight of 1070.97 g/mol. Its IUPAC name is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
PubChem CID22498459
Molecular FormulaC50H44F6N4O14S
Molecular Weight1070.97 g/mol
Exact Mass1070.25
IUPAC Name1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid
SMILESCOC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(=O)OC)CC4C(=O)O)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C(C(=O)O)C1
InChIInChI=1S/C50H44F6N4O14S/c1-69-47(67)57-17-19-59(33(25-57)45(63)64)39(61)13-7-27-5-11-37(43(49(51,52)53)41(27)31-3-9-35-29(23-31)15-21-71-73-35)75-38-12-6-28(8-14-40(62)60-20-18-58(48(68)70-2)26-34(60)46(65)66)42(44(38)50(54,55)56)32-4-10-36-30(24-32)16-22-72-74-36/h3-14,23-24,33-34H,15-22,25-26H2,1-2H3,(H,63,64)(H,65,66)/b13-7+,14-8+
InChIKeyCDBOHOMYABOQJM-FNCQTZNRSA-N
XLogP7.70
TPSA211.22 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.97
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid (CID 22498459) is 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid is COC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(/C=C/C(=O)N4CCN(C(=O)OC)CC4C(=O)O)c(-c4ccc5c(c4)CCOO5)c3C(F)(F)F)c(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)C(C(=O)O)C1.
What is the InChIKey of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is CDBOHOMYABOQJM-FNCQTZNRSA-N. The full InChI is InChI=1S/C50H44F6N4O14S/c1-69-47(67)57-17-19-59(33(25-57)45(63)64)39(61)13-7-27-5-11-37(43(49(51,52)53)41(27)31-3-9-35-29(23-31)15-21-71-73-35)75-38-12-6-28(8-14-40(62)60-20-18-58(48(68)70-2)26-34(60)46(65)66)42(44(38)50(54,55)56)32-4-10-36-30(24-32)16-22-72-74-36/h3-14,23-24,33-34H,15-22,25-26H2,1-2H3,(H,63,64)(H,65,66)/b13-7+,14-8+.
What are the key properties of 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid?
1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 1070.97 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-[4-[(E)-3-(2-carboxy-4-methoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-3-(3,4-dihydro-1,2-benzodioxin-6-yl)-2-(trifluoromethyl)phenyl]sulfanyl-2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]-4-methoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 22498459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).