(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

C36H38N6O6 — CID 11262282

IUPAC(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1
InChIInChI=1S/C36H38N6O6/c43-25-14-12-23(13-15-25)18-30-36(48)42-16-6-11-31(42)35(47)41-29(19-24-20-37-27-10-5-4-9-26(24)27)34(46)40-28(17-22-7-2-1-3-8-22)33(45)38-21-32(44)39-30/h1-5,7-10,12-15,20,28-31,37,43H,6,11,16-19,21H2,(H,38,45)(H,39,44)(H,40,46)(H,41,47)/t28-,29+,30+,31+/m1/s1
InChIKeyNJUMCCHBXOYZBO-BHSUFKTOSA-N
MW650.74 g/mol
LogP1.48
Rot. Bonds6

About (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (PubChem CID 11262282) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
PubChem CID11262282
Molecular FormulaC36H38N6O6
Molecular Weight650.74 g/mol
Exact Mass650.29
IUPAC Name(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
SMILESO=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1
InChIInChI=1S/C36H38N6O6/c43-25-14-12-23(13-15-25)18-30-36(48)42-16-6-11-31(42)35(47)41-29(19-24-20-37-27-10-5-4-9-26(24)27)34(46)40-28(17-22-7-2-1-3-8-22)33(45)38-21-32(44)39-30/h1-5,7-10,12-15,20,28-31,37,43H,6,11,16-19,21H2,(H,38,45)(H,39,44)(H,40,46)(H,41,47)/t28-,29+,30+,31+/m1/s1
InChIKeyNJUMCCHBXOYZBO-BHSUFKTOSA-N
XLogP1.48
TPSA172.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone with MolForge

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Related Compounds

(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 46225602
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 139382824
9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11578541
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
(3S,6S,9S,12S,18S,21S)-3-[(4-hydroxyphenyl)methyl]-6,9,12,18-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10628986
2-[3-[(5R,11R)-14-benzyl-11-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 140752504
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-27-(2-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
CID 177080519
2-[(3S,12S,15S,18S,21S,30R)-7,21-dibenzyl-18-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
CID 176706840

Frequently Asked Questions

What is the IUPAC name of (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The IUPAC name of (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone (CID 11262282) is (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The canonical SMILES for (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is O=C1CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N1.
What is the InChIKey of (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
The InChIKey is NJUMCCHBXOYZBO-BHSUFKTOSA-N. The full InChI is InChI=1S/C36H38N6O6/c43-25-14-12-23(13-15-25)18-30-36(48)42-16-6-11-31(42)35(47)41-29(19-24-20-37-27-10-5-4-9-26(24)27)34(46)40-28(17-22-7-2-1-3-8-22)33(45)38-21-32(44)39-30/h1-5,7-10,12-15,20,28-31,37,43H,6,11,16-19,21H2,(H,38,45)(H,39,44)(H,40,46)(H,41,47)/t28-,29+,30+,31+/m1/s1.
What are the key properties of (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone?
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone has a molecular weight of 650.74 g/mol, XLogP of 1.48, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 11262282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).