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

C46H49N5O9S2 — CID 89307822

IUPAC2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C46H49N5O9S2/c1-51(24-26-62(57,58)59)46(56)41-28-33-16-21-36(22-17-33)60-30-42(52)47-40(29-37-13-8-25-61-37)45(55)49-39(27-32-14-19-35(20-15-32)34-11-6-3-7-12-34)44(54)48-38(43(53)50-41)23-18-31-9-4-2-5-10-31/h2-17,19-22,25,38-41H,18,23-24,26-30H2,1H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)(H,57,58,59)/t38-,39+,40-,41-/m0/s1
InChIKeyAKSOPKHTCOISOY-XRFUAQTBSA-N
MW880.06 g/mol
LogP3.75
Rot. Bonds12

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

2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid (PubChem CID 89307822) has the molecular formula C46H49N5O9S2 and a molecular weight of 880.06 g/mol. Its IUPAC name is 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid
PubChem CID89307822
Molecular FormulaC46H49N5O9S2
Molecular Weight880.06 g/mol
Exact Mass879.30
IUPAC Name2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C46H49N5O9S2/c1-51(24-26-62(57,58)59)46(56)41-28-33-16-21-36(22-17-33)60-30-42(52)47-40(29-37-13-8-25-61-37)45(55)49-39(27-32-14-19-35(20-15-32)34-11-6-3-7-12-34)44(54)48-38(43(53)50-41)23-18-31-9-4-2-5-10-31/h2-17,19-22,25,38-41H,18,23-24,26-30H2,1H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)(H,57,58,59)/t38-,39+,40-,41-/m0/s1
InChIKeyAKSOPKHTCOISOY-XRFUAQTBSA-N
XLogP3.75
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.06
LogP ≤ 53.75
H-Bond Donors ≤ 55
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 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid (CID 89307822) is 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid?
The InChIKey is AKSOPKHTCOISOY-XRFUAQTBSA-N. The full InChI is InChI=1S/C46H49N5O9S2/c1-51(24-26-62(57,58)59)46(56)41-28-33-16-21-36(22-17-33)60-30-42(52)47-40(29-37-13-8-25-61-37)45(55)49-39(27-32-14-19-35(20-15-32)34-11-6-3-7-12-34)44(54)48-38(43(53)50-41)23-18-31-9-4-2-5-10-31/h2-17,19-22,25,38-41H,18,23-24,26-30H2,1H3,(H,47,52)(H,48,54)(H,49,55)(H,50,53)(H,57,58,59)/t38-,39+,40-,41-/m0/s1.
What are the key properties of 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid?
2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid has a molecular weight of 880.06 g/mol, XLogP of 3.75, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]ethanesulfonic acid is sourced from PubChem (CID 89307822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).