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

C47H43N5O7S — CID 71141296

IUPAC(6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H43N5O7S/c53-43-29-59-36-21-15-32(16-22-36)27-42(47(57)58)52-45(55)40(26-31-13-19-35(20-14-31)38-10-4-5-23-48-38)50-44(54)39(51-46(56)41(49-43)28-37-9-6-24-60-37)25-30-11-17-34(18-12-30)33-7-2-1-3-8-33/h1-24,39-42H,25-29H2,(H,49,53)(H,50,54)(H,51,56)(H,52,55)(H,57,58)/t39-,40+,41+,42+/m1/s1
InChIKeyMAWCUCLGWUOHHU-IYHZCDIESA-N
MW821.96 g/mol
LogP5.16
Rot. Bonds9

About (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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]-12-[(4-pyridin-2-ylphenyl)methyl]-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 71141296) has the molecular formula C47H43N5O7S and a molecular weight of 821.96 g/mol. Its IUPAC name is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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(6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID71141296
Molecular FormulaC47H43N5O7S
Molecular Weight821.96 g/mol
Exact Mass821.29
IUPAC Name(6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1
InChIInChI=1S/C47H43N5O7S/c53-43-29-59-36-21-15-32(16-22-36)27-42(47(57)58)52-45(55)40(26-31-13-19-35(20-14-31)38-10-4-5-23-48-38)50-44(54)39(51-46(56)41(49-43)28-37-9-6-24-60-37)25-30-11-17-34(18-12-30)33-7-2-1-3-8-33/h1-24,39-42H,25-29H2,(H,49,53)(H,50,54)(H,51,56)(H,52,55)(H,57,58)/t39-,40+,41+,42+/m1/s1
InChIKeyMAWCUCLGWUOHHU-IYHZCDIESA-N
XLogP5.16
TPSA175.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.96
LogP ≤ 55.16
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]-12-[(4-pyridin-2-ylphenyl)methyl]-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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 71141296) is (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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 (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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](Cc2ccc(-c3ccccn3)cc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)N1.
What is the InChIKey of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-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 MAWCUCLGWUOHHU-IYHZCDIESA-N. The full InChI is InChI=1S/C47H43N5O7S/c53-43-29-59-36-21-15-32(16-22-36)27-42(47(57)58)52-45(55)40(26-31-13-19-35(20-14-31)38-10-4-5-23-48-38)50-44(54)39(51-46(56)41(49-43)28-37-9-6-24-60-37)25-30-11-17-34(18-12-30)33-7-2-1-3-8-33/h1-24,39-42H,25-29H2,(H,49,53)(H,50,54)(H,51,56)(H,52,55)(H,57,58)/t39-,40+,41+,42+/m1/s1.
What are the key properties of (6S,9R,12S,15S)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-2-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-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]-12-[(4-pyridin-2-ylphenyl)methyl]-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 821.96 g/mol, XLogP of 5.16, 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]-12-[(4-pyridin-2-ylphenyl)methyl]-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 71141296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).