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

C43H42N6O7 — CID 71141449

IUPAC(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@H](Cc2cccnc2)N1
InChIInChI=1S/C43H42N6O7/c50-39-27-56-33-18-13-30(14-19-33)24-38(43(54)55)49-40(51)35(20-15-28-7-2-1-3-8-28)47-42(53)37(48-41(52)36(46-39)25-31-9-6-21-44-26-31)23-29-11-16-32(17-12-29)34-10-4-5-22-45-34/h1-14,16-19,21-22,26,35-38H,15,20,23-25,27H2,(H,46,50)(H,47,53)(H,48,52)(H,49,51)(H,54,55)/t35-,36-,37+,38-/m0/s1
InChIKeyUNNWVCNTDKMXBZ-DYLMPHRMSA-N
MW754.84 g/mol
LogP3.22
Rot. Bonds9

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

(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 71141449) has the molecular formula C43H42N6O7 and a molecular weight of 754.84 g/mol. Its IUPAC name is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141449
Molecular FormulaC43H42N6O7
Molecular Weight754.84 g/mol
Exact Mass754.31
IUPAC Name(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@H](Cc2cccnc2)N1
InChIInChI=1S/C43H42N6O7/c50-39-27-56-33-18-13-30(14-19-33)24-38(43(54)55)49-40(51)35(20-15-28-7-2-1-3-8-28)47-42(53)37(48-41(52)36(46-39)25-31-9-6-21-44-26-31)23-29-11-16-32(17-12-29)34-10-4-5-22-45-34/h1-14,16-19,21-22,26,35-38H,15,20,23-25,27H2,(H,46,50)(H,47,53)(H,48,52)(H,49,51)(H,54,55)/t35-,36-,37+,38-/m0/s1
InChIKeyUNNWVCNTDKMXBZ-DYLMPHRMSA-N
XLogP3.22
TPSA188.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.84
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141449) is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@H](Cc2cccnc2)N1.
What is the InChIKey of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is UNNWVCNTDKMXBZ-DYLMPHRMSA-N. The full InChI is InChI=1S/C43H42N6O7/c50-39-27-56-33-18-13-30(14-19-33)24-38(43(54)55)49-40(51)35(20-15-28-7-2-1-3-8-28)47-42(53)37(48-41(52)36(46-39)25-31-9-6-21-44-26-31)23-29-11-16-32(17-12-29)34-10-4-5-22-45-34/h1-14,16-19,21-22,26,35-38H,15,20,23-25,27H2,(H,46,50)(H,47,53)(H,48,52)(H,49,51)(H,54,55)/t35-,36-,37+,38-/m0/s1.
What are the key properties of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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 754.84 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-(pyridin-3-ylmethyl)-9-[(4-pyridin-2-ylphenyl)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 71141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).