(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

C37H46N6O6 — CID 131907790

IUPAC(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
SMILESO=C1CN(C(=O)C2CCCCCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H46N6O6/c44-27-20-32-35(47)41-30(18-24-10-4-3-5-11-24)34(46)38-16-17-42(36(48)25-12-6-1-2-7-13-25)23-33(45)40-31(37(49)43(32)22-27)19-26-21-39-29-15-9-8-14-28(26)29/h3-5,8-11,14-15,21,25,27,30-32,39,44H,1-2,6-7,12-13,16-20,22-23H2,(H,38,46)(H,40,45)(H,41,47)/t27-,30+,31-,32+/m1/s1
InChIKeyQNGIMAWBMAIXRB-NTUWNYAGSA-N
MW670.81 g/mol
LogP1.81
Rot. Bonds5

About (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

(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 (PubChem CID 131907790) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131907790
Molecular FormulaC37H46N6O6
Molecular Weight670.81 g/mol
Exact Mass670.35
IUPAC Name(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
SMILESO=C1CN(C(=O)C2CCCCCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C37H46N6O6/c44-27-20-32-35(47)41-30(18-24-10-4-3-5-11-24)34(46)38-16-17-42(36(48)25-12-6-1-2-7-13-25)23-33(45)40-31(37(49)43(32)22-27)19-26-21-39-29-15-9-8-14-28(26)29/h3-5,8-11,14-15,21,25,27,30-32,39,44H,1-2,6-7,12-13,16-20,22-23H2,(H,38,46)(H,40,45)(H,41,47)/t27-,30+,31-,32+/m1/s1
InChIKeyQNGIMAWBMAIXRB-NTUWNYAGSA-N
XLogP1.81
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 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)-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)-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-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
(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
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-7-(cyclobutanecarbonyl)-17-hydroxy-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131925513
4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 131897926
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131904985
(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
(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135120361
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(C(=O)C2CCCCCC2)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-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is QNGIMAWBMAIXRB-NTUWNYAGSA-N. The full InChI is InChI=1S/C37H46N6O6/c44-27-20-32-35(47)41-30(18-24-10-4-3-5-11-24)34(46)38-16-17-42(36(48)25-12-6-1-2-7-13-25)23-33(45)40-31(37(49)43(32)22-27)19-26-21-39-29-15-9-8-14-28(26)29/h3-5,8-11,14-15,21,25,27,30-32,39,44H,1-2,6-7,12-13,16-20,22-23H2,(H,38,46)(H,40,45)(H,41,47)/t27-,30+,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.81 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131907790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).