5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid

C39H38N4O7S — CID 90770725

IUPAC5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid
SMILESC=C(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C39H38N4O7S/c1-24(33-10-6-20-51-33)35-37(46)40-30(21-25-11-15-28(16-12-25)27-7-3-2-4-8-27)38(47)43-19-5-9-32(43)36(45)41-31(39(48)49)22-26-13-17-29(18-14-26)50-23-34(44)42-35/h2-4,6-8,10-18,20,30-32,35H,1,5,9,19,21-23H2,(H,40,46)(H,41,45)(H,42,44)(H,48,49)
InChIKeyDJAHXQSWHNPSGN-UHFFFAOYSA-N
MW706.82 g/mol
LogP3.84
Rot. Bonds6

About 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid

5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid (PubChem CID 90770725) has the molecular formula C39H38N4O7S and a molecular weight of 706.82 g/mol. Its IUPAC name is 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid.

Molecular Properties

Compound Name5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid
PubChem CID90770725
Molecular FormulaC39H38N4O7S
Molecular Weight706.82 g/mol
Exact Mass706.25
IUPAC Name5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid
SMILESC=C(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C39H38N4O7S/c1-24(33-10-6-20-51-33)35-37(46)40-30(21-25-11-15-28(16-12-25)27-7-3-2-4-8-27)38(47)43-19-5-9-32(43)36(45)41-31(39(48)49)22-26-13-17-29(18-14-26)50-23-34(44)42-35/h2-4,6-8,10-18,20,30-32,35H,1,5,9,19,21-23H2,(H,40,46)(H,41,45)(H,42,44)(H,48,49)
InChIKeyDJAHXQSWHNPSGN-UHFFFAOYSA-N
XLogP3.84
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.82
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid with MolForge

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Related Compounds

4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 78032557
2-[methyl-[4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethenyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 91023732
(6S,9S,12S,15S)-12-benzyl-9-[[4-(4-carboxyphenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 71141433
(6S,9S,15S)-12-benzyl-9-[[4-(4-fluorophenyl)phenyl]methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 143947221
(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884714
(6S,9S,12S,15S)-12-benzyl-9-[(4-bromophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 71141337
4,7,10,13-tetraoxo-9,12-bis[(4-phenylphenyl)methyl]-6-(1-thiophen-2-ylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 90857703
(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884681
(6S,9R,12S,15S)-12-benzyl-9-[(4-fluorophenyl)methyl]-4,7,10,13-tetraoxo-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 71141279
(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884915
(6R,9S,12R,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6,12-bis(thiophen-2-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 162021386
(2S)-2-[[(6S,9S,12S,15S)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 70884748

Frequently Asked Questions

What is the IUPAC name of 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid?
The IUPAC name of 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid (CID 90770725) is 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid.
What is the SMILES notation for 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid?
The canonical SMILES for 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid is C=C(c1cccs1)C1NC(=O)COc2ccc(cc2)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc2ccc(-c3ccccc3)cc2)NC1=O.
What is the InChIKey of 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid?
The InChIKey is DJAHXQSWHNPSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O7S/c1-24(33-10-6-20-51-33)35-37(46)40-30(21-25-11-15-28(16-12-25)27-7-3-2-4-8-27)38(47)43-19-5-9-32(43)36(45)41-31(39(48)49)22-26-13-17-29(18-14-26)50-23-34(44)42-35/h2-4,6-8,10-18,20,30-32,35H,1,5,9,19,21-23H2,(H,40,46)(H,41,45)(H,42,44)(H,48,49).
What are the key properties of 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid?
5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid has a molecular weight of 706.82 g/mol, XLogP of 3.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,14,17-tetraoxo-12-[(4-phenylphenyl)methyl]-15-(1-thiophen-2-ylethenyl)-19-oxa-4,10,13,16-tetrazatricyclo[18.2.2.06,10]tetracosa-1(23),20(24),21-triene-3-carboxylic acid is sourced from PubChem (CID 90770725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).