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

C40H40Cl2N4O7 — CID 70884636

IUPAC(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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](CCc2ccccc2)N1
InChIInChI=1S/C40H40Cl2N4O7/c41-29-16-15-28(31(42)23-29)22-34-39(50)44-33(20-14-26-9-5-2-6-10-26)38(49)46-35(40(51)52)21-27-11-17-30(18-12-27)53-24-36(47)43-32(37(48)45-34)19-13-25-7-3-1-4-8-25/h1-12,15-18,23,32-35H,13-14,19-22,24H2,(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)/t32-,33-,34+,35+/m1/s1
InChIKeyUFCZPTZQNZNTIO-WDKGQIBQSA-N
MW759.69 g/mol
LogP4.46
Rot. Bonds9

About (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 70884636) has the molecular formula C40H40Cl2N4O7 and a molecular weight of 759.69 g/mol. Its IUPAC name is (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID70884636
Molecular FormulaC40H40Cl2N4O7
Molecular Weight759.69 g/mol
Exact Mass758.23
IUPAC Name(6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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](CCc2ccccc2)N1
InChIInChI=1S/C40H40Cl2N4O7/c41-29-16-15-28(31(42)23-29)22-34-39(50)44-33(20-14-26-9-5-2-6-10-26)38(49)46-35(40(51)52)21-27-11-17-30(18-12-27)53-24-36(47)43-32(37(48)45-34)19-13-25-7-3-1-4-8-25/h1-12,15-18,23,32-35H,13-14,19-22,24H2,(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)/t32-,33-,34+,35+/m1/s1
InChIKeyUFCZPTZQNZNTIO-WDKGQIBQSA-N
XLogP4.46
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.69
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 70884636) is (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-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](CCc2ccccc2)N1.
What is the InChIKey of (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is UFCZPTZQNZNTIO-WDKGQIBQSA-N. The full InChI is InChI=1S/C40H40Cl2N4O7/c41-29-16-15-28(31(42)23-29)22-34-39(50)44-33(20-14-26-9-5-2-6-10-26)38(49)46-35(40(51)52)21-27-11-17-30(18-12-27)53-24-36(47)43-32(37(48)45-34)19-13-25-7-3-1-4-8-25/h1-12,15-18,23,32-35H,13-14,19-22,24H2,(H,43,47)(H,44,50)(H,45,48)(H,46,49)(H,51,52)/t32-,33-,34+,35+/m1/s1.
What are the key properties of (6R,9S,12R,15S)-9-[(2,4-dichlorophenyl)methyl]-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-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-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 759.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 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-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 70884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).