(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

C34H37N7O6 — CID 131915405

IUPAC(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
SMILESO=C1CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C34H37N7O6/c42-24-16-29-32(45)39-27(14-21-6-2-1-3-7-21)31(44)36-12-13-40(33(46)22-10-11-35-17-22)20-30(43)38-28(34(47)41(29)19-24)15-23-18-37-26-9-5-4-8-25(23)26/h1-11,17-18,24,27-29,35,37,42H,12-16,19-20H2,(H,36,44)(H,38,43)(H,39,45)/t24-,27+,28-,29+/m1/s1
InChIKeyTVLFCYYVGDHSQX-KULMNKMISA-N
MW639.71 g/mol
LogP0.48
Rot. Bonds5

About (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

(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 (PubChem CID 131915405) has the molecular formula C34H37N7O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131915405
Molecular FormulaC34H37N7O6
Molecular Weight639.71 g/mol
Exact Mass639.28
IUPAC Name(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
SMILESO=C1CN(C(=O)c2cc[nH]c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C34H37N7O6/c42-24-16-29-32(45)39-27(14-21-6-2-1-3-7-21)31(44)36-12-13-40(33(46)22-10-11-35-17-22)20-30(43)38-28(34(47)41(29)19-24)15-23-18-37-26-9-5-4-8-25(23)26/h1-11,17-18,24,27-29,35,37,42H,12-16,19-20H2,(H,36,44)(H,38,43)(H,39,45)/t24-,27+,28-,29+/m1/s1
InChIKeyTVLFCYYVGDHSQX-KULMNKMISA-N
XLogP0.48
TPSA179.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-(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-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-[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,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
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,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)-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
(3R,9R,12S,15S,17R)-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-7-(4-propylbenzoyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 135095372
(3S,12S,15S,17R)-12-benzyl-3-[(2S)-butan-2-yl]-17-hydroxy-7-(1H-indole-2-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131920572

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CN(C(=O)c2cc[nH]c2)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-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is TVLFCYYVGDHSQX-KULMNKMISA-N. The full InChI is InChI=1S/C34H37N7O6/c42-24-16-29-32(45)39-27(14-21-6-2-1-3-7-21)31(44)36-12-13-40(33(46)22-10-11-35-17-22)20-30(43)38-28(34(47)41(29)19-24)15-23-18-37-26-9-5-4-8-25(23)26/h1-11,17-18,24,27-29,35,37,42H,12-16,19-20H2,(H,36,44)(H,38,43)(H,39,45)/t24-,27+,28-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 639.71 g/mol, XLogP of 0.48, 5 rotatable bonds, 6 hydrogen bond donors, and 6 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-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131915405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).