(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone

C39H44N8O5 — CID 138807003

IUPAC(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
SMILESCC[C@@H]1NC(=O)CN(C(=O)c2ccccc2)CCCNC(=O)c2ccc3nc(C)n(c3c2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C39H44N8O5/c1-3-30-38(51)45-33(21-28-23-42-31-14-8-7-13-29(28)31)37(50)41-18-10-20-47-25(2)43-32-16-15-27(22-34(32)47)36(49)40-17-9-19-46(24-35(48)44-30)39(52)26-11-5-4-6-12-26/h4-8,11-16,22-23,30,33,42H,3,9-10,17-21,24H2,1-2H3,(H,40,49)(H,41,50)(H,44,48)(H,45,51)/t30-,33+/m0/s1
InChIKeyOEYDTYJJYWUGEG-BZKUTMRRSA-N
MW704.83 g/mol
LogP3.23
Rot. Bonds4

About (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone

(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone (PubChem CID 138807003) has the molecular formula C39H44N8O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone.

Molecular Properties

Compound Name(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
PubChem CID138807003
Molecular FormulaC39H44N8O5
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC Name(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone
SMILESCC[C@@H]1NC(=O)CN(C(=O)c2ccccc2)CCCNC(=O)c2ccc3nc(C)n(c3c2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C39H44N8O5/c1-3-30-38(51)45-33(21-28-23-42-31-14-8-7-13-29(28)31)37(50)41-18-10-20-47-25(2)43-32-16-15-27(22-34(32)47)36(49)40-17-9-19-46(24-35(48)44-30)39(52)26-11-5-4-6-12-26/h4-8,11-16,22-23,30,33,42H,3,9-10,17-21,24H2,1-2H3,(H,40,49)(H,41,50)(H,44,48)(H,45,51)/t30-,33+/m0/s1
InChIKeyOEYDTYJJYWUGEG-BZKUTMRRSA-N
XLogP3.23
TPSA170.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.83
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone with MolForge

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Related Compounds

(15S)-15-(1H-indol-3-ylmethyl)-8-(1-methylindazole-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154822025
(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
(7R,10S)-10-benzyl-7-methyl-14-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-24-(2-methylpropyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
CID 139598789
(15S)-15-(1H-indol-3-ylmethyl)-8-(2-methylfuran-3-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154820356
(7R,10S)-10-benzyl-7-methyl-24-(2-methylpropyl)-14-[2-(tetrazol-1-yl)acetyl]-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
CID 138809039
(7R,10S)-10-benzyl-7-methyl-24-(2-methylpropyl)-14-(2-pyridin-3-ylacetyl)-1,5,8,11,14,17,23-heptazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25),23-tetraene-6,9,12,18-tetrone
CID 138810333
cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135115495
(15S)-8-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-15-(1H-indol-3-ylmethyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 154820497
(15S)-15-(1H-indol-3-ylmethyl)-8-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)-2,5,8,13,16,22-hexazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-6,14,17-trione
CID 155910214
cis-(2S,5R)-11-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135115402
cis-(2S,5R)-11-(2-indazol-1-ylacetyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135088778
cis-(2S,5R)-11-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-(1H-indol-3-ylmethyl)-2-methyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
CID 135099513

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone?
The IUPAC name of (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone (CID 138807003) is (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone.
What is the SMILES notation for (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone?
The canonical SMILES for (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone is CC[C@@H]1NC(=O)CN(C(=O)c2ccccc2)CCCNC(=O)c2ccc3nc(C)n(c3c2)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone?
The InChIKey is OEYDTYJJYWUGEG-BZKUTMRRSA-N. The full InChI is InChI=1S/C39H44N8O5/c1-3-30-38(51)45-33(21-28-23-42-31-14-8-7-13-29(28)31)37(50)41-18-10-20-47-25(2)43-32-16-15-27(22-34(32)47)36(49)40-17-9-19-46(24-35(48)44-30)39(52)26-11-5-4-6-12-26/h4-8,11-16,22-23,30,33,42H,3,9-10,17-21,24H2,1-2H3,(H,40,49)(H,41,50)(H,44,48)(H,45,51)/t30-,33+/m0/s1.
What are the key properties of (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone?
(7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone has a molecular weight of 704.83 g/mol, XLogP of 3.23, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-14-benzoyl-10-ethyl-7-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,18,24-heptazatricyclo[18.5.2.023,26]heptacosa-20(27),21,23(26),24-tetraene-6,9,12,19-tetrone is sourced from PubChem (CID 138807003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).