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

C51H50N6O9S — CID 89307750

IUPAC[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)NCS(=O)(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C51H50N6O9S/c58-47-32-66-42-22-15-37(16-23-42)29-44(48(59)53-33-67(63,64)65)56-49(60)43(24-17-34-7-3-1-4-8-34)55-51(62)46(31-36-11-18-39(19-12-36)38-9-5-2-6-10-38)57-50(61)45(54-47)30-35-13-20-40(21-14-35)41-25-27-52-28-26-41/h1-16,18-23,25-28,43-46H,17,24,29-33H2,(H,53,59)(H,54,58)(H,55,62)(H,56,60)(H,57,61)(H,63,64,65)/t43-,44-,45-,46+/m0/s1
InChIKeyZODZAVZFSDJHEV-QVXITYKDSA-N
MW923.06 g/mol
LogP4.37
Rot. Bonds12

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

[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid (PubChem CID 89307750) has the molecular formula C51H50N6O9S and a molecular weight of 923.06 g/mol. Its IUPAC name is [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
PubChem CID89307750
Molecular FormulaC51H50N6O9S
Molecular Weight923.06 g/mol
Exact Mass922.34
IUPAC Name[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)NCS(=O)(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C51H50N6O9S/c58-47-32-66-42-22-15-37(16-23-42)29-44(48(59)53-33-67(63,64)65)56-49(60)43(24-17-34-7-3-1-4-8-34)55-51(62)46(31-36-11-18-39(19-12-36)38-9-5-2-6-10-38)57-50(61)45(54-47)30-35-13-20-40(21-14-35)41-25-27-52-28-26-41/h1-16,18-23,25-28,43-46H,17,24,29-33H2,(H,53,59)(H,54,58)(H,55,62)(H,56,60)(H,57,61)(H,63,64,65)/t43-,44-,45-,46+/m0/s1
InChIKeyZODZAVZFSDJHEV-QVXITYKDSA-N
XLogP4.37
TPSA221.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic 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)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid?
The IUPAC name of [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid (CID 89307750) is [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid.
What is the SMILES notation for [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid?
The canonical SMILES for [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)NCS(=O)(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)N1.
What is the InChIKey of [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid?
The InChIKey is ZODZAVZFSDJHEV-QVXITYKDSA-N. The full InChI is InChI=1S/C51H50N6O9S/c58-47-32-66-42-22-15-37(16-23-42)29-44(48(59)53-33-67(63,64)65)56-49(60)43(24-17-34-7-3-1-4-8-34)55-51(62)46(31-36-11-18-39(19-12-36)38-9-5-2-6-10-38)57-50(61)45(54-47)30-35-13-20-40(21-14-35)41-25-27-52-28-26-41/h1-16,18-23,25-28,43-46H,17,24,29-33H2,(H,53,59)(H,54,58)(H,55,62)(H,56,60)(H,57,61)(H,63,64,65)/t43-,44-,45-,46+/m0/s1.
What are the key properties of [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid?
[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid has a molecular weight of 923.06 g/mol, XLogP of 4.37, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid is sourced from PubChem (CID 89307750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).