(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

C37H43N7O5 — CID 169411281

IUPAC(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCc1ccccc1-c1noc(CCC(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)n1
InChIInChI=1S/C37H43N7O5/c1-24(2)34-37(48)40-29(19-26-11-5-4-6-12-26)22-44(23-31(45)39-17-9-13-27-18-28(21-38-20-27)36(47)42-34)33(46)16-15-32-41-35(43-49-32)30-14-8-7-10-25(30)3/h4-8,10-12,14,18,20-21,24,29,34H,9,13,15-17,19,22-23H2,1-3H3,(H,39,45)(H,40,48)(H,42,47)/t29-,34-/m1/s1
InChIKeyXKYCPQIWFHOIOG-ANHUGMMASA-N
MW665.80 g/mol
LogP3.45
Rot. Bonds7

About (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione

(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (PubChem CID 169411281) has the molecular formula C37H43N7O5 and a molecular weight of 665.80 g/mol. Its IUPAC name is (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.

Molecular Properties

Compound Name(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
PubChem CID169411281
Molecular FormulaC37H43N7O5
Molecular Weight665.80 g/mol
Exact Mass665.33
IUPAC Name(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
SMILESCc1ccccc1-c1noc(CCC(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)n1
InChIInChI=1S/C37H43N7O5/c1-24(2)34-37(48)40-29(19-26-11-5-4-6-12-26)22-44(23-31(45)39-17-9-13-27-18-28(21-38-20-27)36(47)42-34)33(46)16-15-32-41-35(43-49-32)30-14-8-7-10-25(30)3/h4-8,10-12,14,18,20-21,24,29,34H,9,13,15-17,19,22-23H2,1-3H3,(H,39,45)(H,40,48)(H,42,47)/t29-,34-/m1/s1
InChIKeyXKYCPQIWFHOIOG-ANHUGMMASA-N
XLogP3.45
TPSA159.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.80
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione with MolForge

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Related Compounds

(4R,7R)-9-(1-benzothiophene-3-carbonyl)-7-benzyl-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418211
(4R,7R)-7-benzyl-4-propan-2-yl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione
CID 169418542
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913
(4S,7S)-9-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-17-methoxy-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169411636
(3S,9S,12S,15R)-9-benzyl-3-methyl-7-[2-(2-methylimidazol-1-yl)acetyl]-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135112687
1-[(3S)-3-benzylpiperidin-1-yl]-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 92574520
(4S)-4-benzyl-17-chloro-8-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
CID 133069370
(3S,9S,12S,15R)-9-benzyl-7-(3-methoxypropanoyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135119016
methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate
CID 169421168
(1S,5R)-7-[4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135112786
4-hydroxy-2-methyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 171915730

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The IUPAC name of (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione (CID 169411281) is (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione.
What is the SMILES notation for (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The canonical SMILES for (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is Cc1ccccc1-c1noc(CCC(=O)N2CC(=O)NCCCc3cncc(c3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C2)n1.
What is the InChIKey of (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
The InChIKey is XKYCPQIWFHOIOG-ANHUGMMASA-N. The full InChI is InChI=1S/C37H43N7O5/c1-24(2)34-37(48)40-29(19-26-11-5-4-6-12-26)22-44(23-31(45)39-17-9-13-27-18-28(21-38-20-27)36(47)42-34)33(46)16-15-32-41-35(43-49-32)30-14-8-7-10-25(30)3/h4-8,10-12,14,18,20-21,24,29,34H,9,13,15-17,19,22-23H2,1-3H3,(H,39,45)(H,40,48)(H,42,47)/t29-,34-/m1/s1.
What are the key properties of (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione?
(4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione has a molecular weight of 665.80 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-benzyl-9-[3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-propan-2-yl-3,6,9,12,18-pentazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-2,5,11-trione is sourced from PubChem (CID 169411281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).