(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C39H41N7O5S — CID 131906746

IUPAC(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C39H41N7O5S/c47-28-19-34-37(50)44-32(17-25-9-3-1-4-10-25)36(49)40-15-16-45(23-29-21-42-38(52-29)26-11-5-2-6-12-26)24-35(48)43-33(39(51)46(34)22-28)18-27-20-41-31-14-8-7-13-30(27)31/h1-14,20-21,28,32-34,41,47H,15-19,22-24H2,(H,40,49)(H,43,48)(H,44,50)/t28-,32+,33-,34+/m1/s1
InChIKeyNGDGQNDMWJMVIM-SPIXWDJSSA-N
MW719.87 g/mol
LogP2.64
Rot. Bonds7

About (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131906746) has the molecular formula C39H41N7O5S and a molecular weight of 719.87 g/mol. Its IUPAC name is (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
PubChem CID131906746
Molecular FormulaC39H41N7O5S
Molecular Weight719.87 g/mol
Exact Mass719.29
IUPAC Name(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESO=C1CN(Cc2cnc(-c3ccccc3)s2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C39H41N7O5S/c47-28-19-34-37(50)44-32(17-25-9-3-1-4-10-25)36(49)40-15-16-45(23-29-21-42-38(52-29)26-11-5-2-6-12-26)24-35(48)43-33(39(51)46(34)22-28)18-27-20-41-31-14-8-7-13-30(27)31/h1-14,20-21,28,32-34,41,47H,15-19,22-24H2,(H,40,49)(H,43,48)(H,44,50)/t28-,32+,33-,34+/m1/s1
InChIKeyNGDGQNDMWJMVIM-SPIXWDJSSA-N
XLogP2.64
TPSA159.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.87
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone with MolForge

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Related Compounds

(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131902767
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(3R)-piperidine-3-carbonyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131893834
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131894361
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
(3S,6S,9S)-3-benzyl-13-[(3-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131889572
(3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 167054681
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6R,9S,12R,14R)-3,9-dibenzyl-14-(1-hydroxyethoxy)-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 142499190

Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131906746) is (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is O=C1CN(Cc2cnc(-c3ccccc3)s2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is NGDGQNDMWJMVIM-SPIXWDJSSA-N. The full InChI is InChI=1S/C39H41N7O5S/c47-28-19-34-37(50)44-32(17-25-9-3-1-4-10-25)36(49)40-15-16-45(23-29-21-42-38(52-29)26-11-5-2-6-12-26)24-35(48)43-33(39(51)46(34)22-28)18-27-20-41-31-14-8-7-13-30(27)31/h1-14,20-21,28,32-34,41,47H,15-19,22-24H2,(H,40,49)(H,43,48)(H,44,50)/t28-,32+,33-,34+/m1/s1.
What are the key properties of (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 719.87 g/mol, XLogP of 2.64, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131906746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).