(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C56H58F12N2O7 — CID 165018571

IUPAC(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31F6NO3.C27H27F6NO4/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b9-6+;9-5+
InChIKeyKUQWRKZHDDYEOI-QHKCFDSHSA-N
MW1099.06 g/mol
LogP15.47
Rot. Bonds13

About (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate

(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 165018571) has the molecular formula C56H58F12N2O7 and a molecular weight of 1099.06 g/mol. Its IUPAC name is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID165018571
Molecular FormulaC56H58F12N2O7
Molecular Weight1099.06 g/mol
Exact Mass1098.41
IUPAC Name(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31F6NO3.C27H27F6NO4/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b9-6+;9-5+
InChIKeyKUQWRKZHDDYEOI-QHKCFDSHSA-N
XLogP15.47
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.06
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate with MolForge

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Related Compounds

Tannase
CID 165072956
(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168282
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168328
(E)-3-[1-[2-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
CID 155168337
ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181036
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155181480
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-didehydro-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 155703960
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164949045
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164989562
(E)-3-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164993011
methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate;methyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164999658
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;ethyl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxycarbonyl-methylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
CID 164999715

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 165018571) is (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCc2cc(/C=C/C(=O)O)ccc21.CCC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KUQWRKZHDDYEOI-QHKCFDSHSA-N. The full InChI is InChI=1S/C29H31F6NO3.C27H27F6NO4/c1-5-23(37)9-6-18-7-10-24-20(14-18)8-11-25(24)36(26(38)39-27(2,3)4)13-12-19-15-21(28(30,31)32)17-22(16-19)29(33,34)35;1-25(2,3)38-24(37)34(22-8-6-18-12-16(4-7-21(18)22)5-9-23(35)36)11-10-17-13-19(26(28,29)30)15-20(14-17)27(31,32)33/h6-7,9-10,14-17,25H,5,8,11-13H2,1-4H3;4-5,7,9,12-15,22H,6,8,10-11H2,1-3H3,(H,35,36)/b9-6+;9-5+.
What are the key properties of (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
(E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 1099.06 g/mol, XLogP of 15.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid;tert-butyl N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 165018571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).