2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid

C37H44N8O9 — CID 10101547

IUPAC2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid
SMILESCC(C)CC1NC(=O)C2CNC(=O)CC(NC(=O)C(CC(=O)O)NC1=O)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)NC(Cc1ccccc1)C(=O)N2
InChIInChI=1S/C37H44N8O9/c1-19(2)12-24-32(49)44-28(16-31(47)48)36(53)43-27-15-30(46)39-18-29(37(54)40-24)45-33(50)25(13-20-8-4-3-5-9-20)41-34(51)26(42-35(27)52)14-21-17-38-23-11-7-6-10-22(21)23/h3-11,17,19,24-29,38H,12-16,18H2,1-2H3,(H,39,46)(H,40,54)(H,41,51)(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,47,48)
InChIKeyAORQQQVIJOXEAY-UHFFFAOYSA-N
MW744.81 g/mol
LogP-1.08
Rot. Bonds8

About 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid

2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid (PubChem CID 10101547) has the molecular formula C37H44N8O9 and a molecular weight of 744.81 g/mol. Its IUPAC name is 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid.

Molecular Properties

Compound Name2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid
PubChem CID10101547
Molecular FormulaC37H44N8O9
Molecular Weight744.81 g/mol
Exact Mass744.32
IUPAC Name2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid
SMILESCC(C)CC1NC(=O)C2CNC(=O)CC(NC(=O)C(CC(=O)O)NC1=O)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)NC(Cc1ccccc1)C(=O)N2
InChIInChI=1S/C37H44N8O9/c1-19(2)12-24-32(49)44-28(16-31(47)48)36(53)43-27-15-30(46)39-18-29(37(54)40-24)45-33(50)25(13-20-8-4-3-5-9-20)41-34(51)26(42-35(27)52)14-21-17-38-23-11-7-6-10-22(21)23/h3-11,17,19,24-29,38H,12-16,18H2,1-2H3,(H,39,46)(H,40,54)(H,41,51)(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,47,48)
InChIKeyAORQQQVIJOXEAY-UHFFFAOYSA-N
XLogP-1.08
TPSA256.79 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 5-1.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid with MolForge

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Related Compounds

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CID 166639582
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CID 10626877
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10532503
(1R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-13-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-21,22-dithia-2,5,8,11,14,17,25-heptazabicyclo[17.4.2]pentacosane-3,6,9,12,15,18,24-heptone
CID 72736439
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
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2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10556386
(2S,5S,13R)-5,13-dibenzyl-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 102011966
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2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
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(1R,4R,7S,10R,13S,16R,19S)-7,16-bis(1H-indol-3-ylmethyl)-4,10-bis(2-methylpropyl)-13,19-di(propan-2-yl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid?
The IUPAC name of 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid (CID 10101547) is 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid.
What is the SMILES notation for 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid?
The canonical SMILES for 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid is CC(C)CC1NC(=O)C2CNC(=O)CC(NC(=O)C(CC(=O)O)NC1=O)C(=O)NC(Cc1c[nH]c3ccccc13)C(=O)NC(Cc1ccccc1)C(=O)N2.
What is the InChIKey of 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid?
The InChIKey is AORQQQVIJOXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N8O9/c1-19(2)12-24-32(49)44-28(16-31(47)48)36(53)43-27-15-30(46)39-18-29(37(54)40-24)45-33(50)25(13-20-8-4-3-5-9-20)41-34(51)26(42-35(27)52)14-21-17-38-23-11-7-6-10-22(21)23/h3-11,17,19,24-29,38H,12-16,18H2,1-2H3,(H,39,46)(H,40,54)(H,41,51)(H,42,52)(H,43,53)(H,44,49)(H,45,50)(H,47,48).
What are the key properties of 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid?
2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid has a molecular weight of 744.81 g/mol, XLogP of -1.08, 8 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosan-13-yl]acetic acid is sourced from PubChem (CID 10101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).