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

C47H48N6O8 — CID 71141336

IUPAC3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C47H48N6O8/c54-42-30-61-37-18-13-33(14-19-37)27-39(44(57)49-26-23-43(55)56)52-45(58)38(20-15-31-7-3-1-4-8-31)51-47(60)41(53-46(59)40(50-42)29-34-21-24-48-25-22-34)28-32-11-16-36(17-12-32)35-9-5-2-6-10-35/h1-14,16-19,21-22,24-25,38-41H,15,20,23,26-30H2,(H,49,57)(H,50,54)(H,51,60)(H,52,58)(H,53,59)(H,55,56)/t38-,39-,40-,41+/m0/s1
InChIKeyLLBBTERVXODMDR-SXXQQZPASA-N
MW824.94 g/mol
LogP3.33
Rot. Bonds12

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

3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 71141336) has the molecular formula C47H48N6O8 and a molecular weight of 824.94 g/mol. Its IUPAC name is 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
PubChem CID71141336
Molecular FormulaC47H48N6O8
Molecular Weight824.94 g/mol
Exact Mass824.35
IUPAC Name3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C47H48N6O8/c54-42-30-61-37-18-13-33(14-19-37)27-39(44(57)49-26-23-43(55)56)52-45(58)38(20-15-31-7-3-1-4-8-31)51-47(60)41(53-46(59)40(50-42)29-34-21-24-48-25-22-34)28-32-11-16-36(17-12-32)35-9-5-2-6-10-35/h1-14,16-19,21-22,24-25,38-41H,15,20,23,26-30H2,(H,49,57)(H,50,54)(H,51,60)(H,52,58)(H,53,59)(H,55,56)/t38-,39-,40-,41+/m0/s1
InChIKeyLLBBTERVXODMDR-SXXQQZPASA-N
XLogP3.33
TPSA204.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 71141336) is 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2ccncc2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The InChIKey is LLBBTERVXODMDR-SXXQQZPASA-N. The full InChI is InChI=1S/C47H48N6O8/c54-42-30-61-37-18-13-33(14-19-37)27-39(44(57)49-26-23-43(55)56)52-45(58)38(20-15-31-7-3-1-4-8-31)51-47(60)41(53-46(59)40(50-42)29-34-21-24-48-25-22-34)28-32-11-16-36(17-12-32)35-9-5-2-6-10-35/h1-14,16-19,21-22,24-25,38-41H,15,20,23,26-30H2,(H,49,57)(H,50,54)(H,51,60)(H,52,58)(H,53,59)(H,55,56)/t38-,39-,40-,41+/m0/s1.
What are the key properties of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 824.94 g/mol, XLogP of 3.33, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).