(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C39H40F3N5O7S — CID 70884626

IUPAC(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CC2CC=CS2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C39H40F3N5O7S/c40-39(41,42)26-12-8-24(9-13-26)20-30-35(50)45-29(19-23-5-2-1-3-6-23)36(51)47-32(38(53)54)21-25-10-14-27(15-11-25)43-33(48)16-17-34(49)44-31(37(52)46-30)22-28-7-4-18-55-28/h1-6,8-15,18,28-32H,7,16-17,19-22H2,(H,43,48)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,53,54)/t28?,29-,30+,31-,32+/m1/s1
InChIKeyFAWZSPLMNBYTMI-KDEZDQJESA-N
MW779.84 g/mol
LogP3.90
Rot. Bonds7

About (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884626) has the molecular formula C39H40F3N5O7S and a molecular weight of 779.84 g/mol. Its IUPAC name is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884626
Molecular FormulaC39H40F3N5O7S
Molecular Weight779.84 g/mol
Exact Mass779.26
IUPAC Name(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)N[C@H](CC2CC=CS2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C39H40F3N5O7S/c40-39(41,42)26-12-8-24(9-13-26)20-30-35(50)45-29(19-23-5-2-1-3-6-23)36(51)47-32(38(53)54)21-25-10-14-27(15-11-25)43-33(48)16-17-34(49)44-31(37(52)46-30)22-28-7-4-18-55-28/h1-6,8-15,18,28-32H,7,16-17,19-22H2,(H,43,48)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,53,54)/t28?,29-,30+,31-,32+/m1/s1
InChIKeyFAWZSPLMNBYTMI-KDEZDQJESA-N
XLogP3.90
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.84
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884626) is (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)N[C@H](CC2CC=CS2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is FAWZSPLMNBYTMI-KDEZDQJESA-N. The full InChI is InChI=1S/C39H40F3N5O7S/c40-39(41,42)26-12-8-24(9-13-26)20-30-35(50)45-29(19-23-5-2-1-3-6-23)36(51)47-32(38(53)54)21-25-10-14-27(15-11-25)43-33(48)16-17-34(49)44-31(37(52)46-30)22-28-7-4-18-55-28/h1-6,8-15,18,28-32H,7,16-17,19-22H2,(H,43,48)(H,44,49)(H,45,50)(H,46,52)(H,47,51)(H,53,54)/t28?,29-,30+,31-,32+/m1/s1.
What are the key properties of (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 779.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-3,6,9,12,15-pentaoxo-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).