(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C43H41F3N4O7S — CID 70884694

IUPAC(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](CC2CC=CS2)N1
InChIInChI=1S/C43H41F3N4O7S/c44-43(45,46)31-16-10-27(11-17-31)22-35-40(53)50-37(42(55)56)23-28-12-18-32(19-13-28)57-25-38(51)47-36(24-33-7-4-20-58-33)41(54)49-34(39(52)48-35)21-26-8-14-30(15-9-26)29-5-2-1-3-6-29/h1-6,8-20,33-37H,7,21-25H2,(H,47,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t33?,34-,35+,36+,37-/m0/s1
InChIKeyYTCFQFDAFJONFR-ZRYJYKCHSA-N
MW814.88 g/mol
LogP5.23
Rot. Bonds8

About (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884694) has the molecular formula C43H41F3N4O7S and a molecular weight of 814.88 g/mol. Its IUPAC name is (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID70884694
Molecular FormulaC43H41F3N4O7S
Molecular Weight814.88 g/mol
Exact Mass814.26
IUPAC Name(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](CC2CC=CS2)N1
InChIInChI=1S/C43H41F3N4O7S/c44-43(45,46)31-16-10-27(11-17-31)22-35-40(53)50-37(42(55)56)23-28-12-18-32(19-13-28)57-25-38(51)47-36(24-33-7-4-20-58-33)41(54)49-34(39(52)48-35)21-26-8-14-30(15-9-26)29-5-2-1-3-6-29/h1-6,8-20,33-37H,7,21-25H2,(H,47,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t33?,34-,35+,36+,37-/m0/s1
InChIKeyYTCFQFDAFJONFR-ZRYJYKCHSA-N
XLogP5.23
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884694) is (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](CC2CC=CS2)N1.
What is the InChIKey of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is YTCFQFDAFJONFR-ZRYJYKCHSA-N. The full InChI is InChI=1S/C43H41F3N4O7S/c44-43(45,46)31-16-10-27(11-17-31)22-35-40(53)50-37(42(55)56)23-28-12-18-32(19-13-28)57-25-38(51)47-36(24-33-7-4-20-58-33)41(54)49-34(39(52)48-35)21-26-8-14-30(15-9-26)29-5-2-1-3-6-29/h1-6,8-20,33-37H,7,21-25H2,(H,47,51)(H,48,52)(H,49,54)(H,50,53)(H,55,56)/t33?,34-,35+,36+,37-/m0/s1.
What are the key properties of (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 814.88 g/mol, XLogP of 5.23, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15S)-6-(2,3-dihydrothiophen-2-ylmethyl)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).