(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid

C59H56N6O9 — CID 89307824

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C59H56N6O9/c66-47-24-15-41(16-25-47)36-53(59(72)73)65-58(71)52-35-42-17-26-48(27-18-42)74-37-54(67)61-50(33-39-13-22-45(23-14-39)46-29-31-60-32-30-46)56(69)64-51(34-40-11-20-44(21-12-40)43-9-5-2-6-10-43)57(70)62-49(55(68)63-52)28-19-38-7-3-1-4-8-38/h1-18,20-27,29-32,49-53,66H,19,28,33-37H2,(H,61,67)(H,62,70)(H,63,68)(H,64,69)(H,65,71)(H,72,73)/t49-,50-,51+,52-,53-/m0/s1
InChIKeyNFNZXTFSGXTQRT-GQUAHRSSSA-N
MW993.13 g/mol
LogP5.93
Rot. Bonds14

About (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid (PubChem CID 89307824) has the molecular formula C59H56N6O9 and a molecular weight of 993.13 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid
PubChem CID89307824
Molecular FormulaC59H56N6O9
Molecular Weight993.13 g/mol
Exact Mass992.41
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccncc3)cc2)N1
InChIInChI=1S/C59H56N6O9/c66-47-24-15-41(16-25-47)36-53(59(72)73)65-58(71)52-35-42-17-26-48(27-18-42)74-37-54(67)61-50(33-39-13-22-45(23-14-39)46-29-31-60-32-30-46)56(69)64-51(34-40-11-20-44(21-12-40)43-9-5-2-6-10-43)57(70)62-49(55(68)63-52)28-19-38-7-3-1-4-8-38/h1-18,20-27,29-32,49-53,66H,19,28,33-37H2,(H,61,67)(H,62,70)(H,63,68)(H,64,69)(H,65,71)(H,72,73)/t49-,50-,51+,52-,53-/m0/s1
InChIKeyNFNZXTFSGXTQRT-GQUAHRSSSA-N
XLogP5.93
TPSA225.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.13
LogP ≤ 55.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid (CID 89307824) is (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=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 (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid?
The InChIKey is NFNZXTFSGXTQRT-GQUAHRSSSA-N. The full InChI is InChI=1S/C59H56N6O9/c66-47-24-15-41(16-25-47)36-53(59(72)73)65-58(71)52-35-42-17-26-48(27-18-42)74-37-54(67)61-50(33-39-13-22-45(23-14-39)46-29-31-60-32-30-46)56(69)64-51(34-40-11-20-44(21-12-40)43-9-5-2-6-10-43)57(70)62-49(55(68)63-52)28-19-38-7-3-1-4-8-38/h1-18,20-27,29-32,49-53,66H,19,28,33-37H2,(H,61,67)(H,62,70)(H,63,68)(H,64,69)(H,65,71)(H,72,73)/t49-,50-,51+,52-,53-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid has a molecular weight of 993.13 g/mol, XLogP of 5.93, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(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]propanoic acid is sourced from PubChem (CID 89307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).