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

C48H44N6O7 — CID 71141124

IUPAC(6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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](Cc2ccc(-c3cccnc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1
InChIInChI=1S/C48H44N6O7/c55-44-30-61-39-18-12-33(13-19-39)28-43(48(59)60)54-47(58)42(26-32-10-16-37(17-11-32)38-7-4-22-50-29-38)53-46(57)41(52-45(56)40(51-44)27-34-20-23-49-24-21-34)25-31-8-14-36(15-9-31)35-5-2-1-3-6-35/h1-24,29,40-43H,25-28,30H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H,59,60)/t40-,41+,42-,43-/m0/s1
InChIKeyUAQUBIMQVLGGIR-UOSWERGPSA-N
MW816.92 g/mol
LogP4.50
Rot. Bonds9

About (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 71141124) has the molecular formula C48H44N6O7 and a molecular weight of 816.92 g/mol. Its IUPAC name is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141124
Molecular FormulaC48H44N6O7
Molecular Weight816.92 g/mol
Exact Mass816.33
IUPAC Name(6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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](Cc2ccc(-c3cccnc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1
InChIInChI=1S/C48H44N6O7/c55-44-30-61-39-18-12-33(13-19-39)28-43(48(59)60)54-47(58)42(26-32-10-16-37(17-11-32)38-7-4-22-50-29-38)53-46(57)41(52-45(56)40(51-44)27-34-20-23-49-24-21-34)25-31-8-14-36(15-9-31)35-5-2-1-3-6-35/h1-24,29,40-43H,25-28,30H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H,59,60)/t40-,41+,42-,43-/m0/s1
InChIKeyUAQUBIMQVLGGIR-UOSWERGPSA-N
XLogP4.50
TPSA188.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.92
LogP ≤ 54.50
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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141124) is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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](Cc2ccc(-c3cccnc3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1.
What is the InChIKey of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is UAQUBIMQVLGGIR-UOSWERGPSA-N. The full InChI is InChI=1S/C48H44N6O7/c55-44-30-61-39-18-12-33(13-19-39)28-43(48(59)60)54-47(58)42(26-32-10-16-37(17-11-32)38-7-4-22-50-29-38)53-46(57)41(52-45(56)40(51-44)27-34-20-23-49-24-21-34)25-31-8-14-36(15-9-31)35-5-2-1-3-6-35/h1-24,29,40-43H,25-28,30H2,(H,51,55)(H,52,56)(H,53,57)(H,54,58)(H,59,60)/t40-,41+,42-,43-/m0/s1.
What are the key properties of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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 816.92 g/mol, XLogP of 4.50, 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-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-12-[(4-pyridin-3-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 71141124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).