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

C40H38N4O7S2 — CID 78032557

IUPAC4,7,10,13-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
SMILESO=C1COc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2cccs2)N1
InChIInChI=1S/C40H38N4O7S2/c45-36-24-51-29-16-12-26(13-17-29)21-35(40(49)50)44-39(48)34(23-31-9-5-19-53-31)43-37(46)32(42-38(47)33(41-36)22-30-8-4-18-52-30)20-25-10-14-28(15-11-25)27-6-2-1-3-7-27/h1-19,32-35H,20-24H2,(H,41,45)(H,42,47)(H,43,46)(H,44,48)(H,49,50)
InChIKeyCKYDKDCGLVRTPH-UHFFFAOYSA-N
MW750.90 g/mol
LogP4.16
Rot. Bonds8

About 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

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 (PubChem CID 78032557) has the molecular formula C40H38N4O7S2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,7,10,13-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
PubChem CID78032557
Molecular FormulaC40H38N4O7S2
Molecular Weight750.90 g/mol
Exact Mass750.22
IUPAC Name4,7,10,13-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
SMILESO=C1COc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2cccs2)N1
InChIInChI=1S/C40H38N4O7S2/c45-36-24-51-29-16-12-26(13-17-29)21-35(40(49)50)44-39(48)34(23-31-9-5-19-53-31)43-37(46)32(42-38(47)33(41-36)22-30-8-4-18-52-30)20-25-10-14-28(15-11-25)27-6-2-1-3-7-27/h1-19,32-35H,20-24H2,(H,41,45)(H,42,47)(H,43,46)(H,44,48)(H,49,50)
InChIKeyCKYDKDCGLVRTPH-UHFFFAOYSA-N
XLogP4.16
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.90
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(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,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,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
(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
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
(6R,9S,12R,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 70884600
(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-[(3-methoxyphenyl)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 71141410
(8S,11R,14S,17R)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
CID 71141180

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1COc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2cccs2)NC(=O)C(Cc2ccc(-c3ccccc3)cc2)NC(=O)C(Cc2cccs2)N1.
What is the InChIKey of 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?
The InChIKey is CKYDKDCGLVRTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O7S2/c45-36-24-51-29-16-12-26(13-17-29)21-35(40(49)50)44-39(48)34(23-31-9-5-19-53-31)43-37(46)32(42-38(47)33(41-36)22-30-8-4-18-52-30)20-25-10-14-28(15-11-25)27-6-2-1-3-7-27/h1-19,32-35H,20-24H2,(H,41,45)(H,42,47)(H,43,46)(H,44,48)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 750.90 g/mol, XLogP of 4.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78032557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).