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

C51H48N4O7 — CID 161442773

IUPAC(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C51H48N4O7/c56-47-32-42(51(60)61)29-35-15-22-43(23-16-35)62-33-48(57)53-45(30-36-13-20-40(21-14-36)41-25-27-52-28-26-41)49(58)55-46(50(59)54-44(47)24-17-34-7-3-1-4-8-34)31-37-11-18-39(19-12-37)38-9-5-2-6-10-38/h1-16,18-23,25-28,42,44-46H,17,24,29-33H2,(H,53,57)(H,54,59)(H,55,58)(H,60,61)/t42-,44-,45-,46+/m1/s1
InChIKeyVZMQCLFFRXVKHA-CJCXRYQKSA-N
MW828.97 g/mol
LogP6.58
Rot. Bonds10

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

(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 161442773) has the molecular formula C51H48N4O7 and a molecular weight of 828.97 g/mol. Its IUPAC name is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID161442773
Molecular FormulaC51H48N4O7
Molecular Weight828.97 g/mol
Exact Mass828.35
IUPAC Name(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C51H48N4O7/c56-47-32-42(51(60)61)29-35-15-22-43(23-16-35)62-33-48(57)53-45(30-36-13-20-40(21-14-36)41-25-27-52-28-26-41)49(58)55-46(50(59)54-44(47)24-17-34-7-3-1-4-8-34)31-37-11-18-39(19-12-37)38-9-5-2-6-10-38/h1-16,18-23,25-28,42,44-46H,17,24,29-33H2,(H,53,57)(H,54,59)(H,55,58)(H,60,61)/t42-,44-,45-,46+/m1/s1
InChIKeyVZMQCLFFRXVKHA-CJCXRYQKSA-N
XLogP6.58
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[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,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 161442773) is (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)O)CC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccncc3)cc2)N1.
What is the InChIKey of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is VZMQCLFFRXVKHA-CJCXRYQKSA-N. The full InChI is InChI=1S/C51H48N4O7/c56-47-32-42(51(60)61)29-35-15-22-43(23-16-35)62-33-48(57)53-45(30-36-13-20-40(21-14-36)41-25-27-52-28-26-41)49(58)55-46(50(59)54-44(47)24-17-34-7-3-1-4-8-34)31-37-11-18-39(19-12-37)38-9-5-2-6-10-38/h1-16,18-23,25-28,42,44-46H,17,24,29-33H2,(H,53,57)(H,54,59)(H,55,58)(H,60,61)/t42-,44-,45-,46+/m1/s1.
What are the key properties of (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 828.97 g/mol, XLogP of 6.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 161442773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).