(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid

C63H61N3O8 — CID 158303518

IUPAC(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C63H61N3O8/c67-54-40-52(37-45-21-29-50(30-22-45)48-17-9-3-10-18-48)60(69)66-58(39-47-23-31-51(32-24-47)49-19-11-4-12-20-49)62(71)64-56(35-27-43-13-5-1-6-14-43)59(68)41-53(38-46-25-33-55(34-26-46)74-42-54)61(70)65-57(63(72)73)36-28-44-15-7-2-8-16-44/h1-26,29-34,52-53,56-58H,27-28,35-42H2,(H,64,71)(H,65,70)(H,66,69)(H,72,73)/t52-,53-,56+,57+,58-/m1/s1
InChIKeyGMUCGIJPDDJPKJ-KQWYUXSFSA-N
MW988.19 g/mol
LogP9.40
Rot. Bonds15

About (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid

(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid (PubChem CID 158303518) has the molecular formula C63H61N3O8 and a molecular weight of 988.19 g/mol. Its IUPAC name is (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
PubChem CID158303518
Molecular FormulaC63H61N3O8
Molecular Weight988.19 g/mol
Exact Mass987.45
IUPAC Name(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
SMILESO=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C63H61N3O8/c67-54-40-52(37-45-21-29-50(30-22-45)48-17-9-3-10-18-48)60(69)66-58(39-47-23-31-51(32-24-47)49-19-11-4-12-20-49)62(71)64-56(35-27-43-13-5-1-6-14-43)59(68)41-53(38-46-25-33-55(34-26-46)74-42-54)61(70)65-57(63(72)73)36-28-44-15-7-2-8-16-44/h1-26,29-34,52-53,56-58H,27-28,35-42H2,(H,64,71)(H,65,70)(H,66,69)(H,72,73)/t52-,53-,56+,57+,58-/m1/s1
InChIKeyGMUCGIJPDDJPKJ-KQWYUXSFSA-N
XLogP9.40
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.19
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2R)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
CID 158303519
(2R)-3-hydroxy-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 161285889
[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]methanesulfonic acid
CID 159104446
(2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 158764785
(2R)-4-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid
CID 89307752
(2S)-3-phenyl-2-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
CID 89307798
(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 161228175
(6R,9S,12R,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 161442773
(6S,9S,12S,15R)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 159495921
(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-4-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 161153008
(6S,9R,12S,15R)-4,7,10,13-tetraoxo-12-phenyl-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 158979744
(6S,9R,12S,15R)-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-12-[(4-pyridin-3-ylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
CID 158716877

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid (CID 158303518) is (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid?
The InChIKey is GMUCGIJPDDJPKJ-KQWYUXSFSA-N. The full InChI is InChI=1S/C63H61N3O8/c67-54-40-52(37-45-21-29-50(30-22-45)48-17-9-3-10-18-48)60(69)66-58(39-47-23-31-51(32-24-47)49-19-11-4-12-20-49)62(71)64-56(35-27-43-13-5-1-6-14-43)59(68)41-53(38-46-25-33-55(34-26-46)74-42-54)61(70)65-57(63(72)73)36-28-44-15-7-2-8-16-44/h1-26,29-34,52-53,56-58H,27-28,35-42H2,(H,64,71)(H,65,70)(H,66,69)(H,72,73)/t52-,53-,56+,57+,58-/m1/s1.
What are the key properties of (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid?
(2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid has a molecular weight of 988.19 g/mol, XLogP of 9.40, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-[[(6R,9R,12S,15R)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6,9-bis[(4-phenylphenyl)methyl]-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]butanoic acid is sourced from PubChem (CID 158303518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).