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

C37H36Cl2N4O7S — CID 70884712

IUPAC(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C37H36Cl2N4O7S/c38-25-12-11-24(28(39)19-25)18-30-35(46)41-29(15-10-22-5-2-1-3-6-22)34(45)43-32(37(48)49)17-23-8-13-26(14-9-23)50-21-33(44)40-31(36(47)42-30)20-27-7-4-16-51-27/h1-9,11-14,16,19,29-32H,10,15,17-18,20-21H2,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1
InChIKeyJISDQCAANYXIRP-IQLXHWPESA-N
MW751.69 g/mol
LogP4.13
Rot. Bonds8

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

(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884712) has the molecular formula C37H36Cl2N4O7S and a molecular weight of 751.69 g/mol. Its IUPAC name is (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 Name(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID70884712
Molecular FormulaC37H36Cl2N4O7S
Molecular Weight751.69 g/mol
Exact Mass750.17
IUPAC Name(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](Cc2cccs2)N1
InChIInChI=1S/C37H36Cl2N4O7S/c38-25-12-11-24(28(39)19-25)18-30-35(46)41-29(15-10-22-5-2-1-3-6-22)34(45)43-32(37(48)49)17-23-8-13-26(14-9-23)50-21-33(44)40-31(36(47)42-30)20-27-7-4-16-51-27/h1-9,11-14,16,19,29-32H,10,15,17-18,20-21H2,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1
InChIKeyJISDQCAANYXIRP-IQLXHWPESA-N
XLogP4.13
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.69
LogP ≤ 54.13
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)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884712) is (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](Cc2cccs2)N1.
What is the InChIKey of (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 JISDQCAANYXIRP-IQLXHWPESA-N. The full InChI is InChI=1S/C37H36Cl2N4O7S/c38-25-12-11-24(28(39)19-25)18-30-35(46)41-29(15-10-22-5-2-1-3-6-22)34(45)43-32(37(48)49)17-23-8-13-26(14-9-23)50-21-33(44)40-31(36(47)42-30)20-27-7-4-16-51-27/h1-9,11-14,16,19,29-32H,10,15,17-18,20-21H2,(H,40,44)(H,41,46)(H,42,47)(H,43,45)(H,48,49)/t29-,30+,31-,32+/m1/s1.
What are the key properties of (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 751.69 g/mol, XLogP of 4.13, 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)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(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 70884712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).