2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid

C68H82N14O14 — CID 73345745

IUPAC2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid
SMILESNCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIInChI=1S/C68H82N14O14/c69-27-11-23-47-59(87)75-49(34-42-38-71-46-22-10-8-20-44(42)46)61(89)79-53(31-39-15-3-1-4-16-39)67(95)81-29-13-25-55(81)65(93)78-52(37-58(85)86)64(92)74-48(24-12-28-70)60(88)76-50(35-43-33-41-19-7-9-21-45(41)72-43)62(90)80-54(32-40-17-5-2-6-18-40)68(96)82-30-14-26-56(82)66(94)77-51(36-57(83)84)63(91)73-47/h1-10,15-22,33,38,47-56,71-72H,11-14,23-32,34-37,69-70H2,(H,73,91)(H,74,92)(H,75,87)(H,76,88)(H,77,94)(H,78,93)(H,79,89)(H,80,90)(H,83,84)(H,85,86)/t47-,48-,49-,50-,51-,52-,53+,54+,55-,56-/m0/s1
InChIKeyDSIFCHDTOBVJSL-ZNHZHQKJSA-N
MW1319.49 g/mol
LogP0.22
Rot. Bonds18

About 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid

2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid (PubChem CID 73345745) has the molecular formula C68H82N14O14 and a molecular weight of 1319.49 g/mol. Its IUPAC name is 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid
PubChem CID73345745
Molecular FormulaC68H82N14O14
Molecular Weight1319.49 g/mol
Exact Mass1318.61
IUPAC Name2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid
SMILESNCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIInChI=1S/C68H82N14O14/c69-27-11-23-47-59(87)75-49(34-42-38-71-46-22-10-8-20-44(42)46)61(89)79-53(31-39-15-3-1-4-16-39)67(95)81-29-13-25-55(81)65(93)78-52(37-58(85)86)64(92)74-48(24-12-28-70)60(88)76-50(35-43-33-41-19-7-9-21-45(41)72-43)62(90)80-54(32-40-17-5-2-6-18-40)68(96)82-30-14-26-56(82)66(94)77-51(36-57(83)84)63(91)73-47/h1-10,15-22,33,38,47-56,71-72H,11-14,23-32,34-37,69-70H2,(H,73,91)(H,74,92)(H,75,87)(H,76,88)(H,77,94)(H,78,93)(H,79,89)(H,80,90)(H,83,84)(H,85,86)/t47-,48-,49-,50-,51-,52-,53+,54+,55-,56-/m0/s1
InChIKeyDSIFCHDTOBVJSL-ZNHZHQKJSA-N
XLogP0.22
TPSA431.64 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.49
LogP ≤ 50.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid with MolForge

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Related Compounds

2-[(3S,6S,9S,12S,15S,18S,21S,24S)-9-(4-aminobutyl)-15-benzyl-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-6-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid
CID 10102519
3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
CID 85255232
(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 46225602
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 57339805
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine
CID 134149526
(3S,6S,9R,12S,15S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 86739976
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 139382824
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid?
The IUPAC name of 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid (CID 73345745) is 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid is NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O.
What is the InChIKey of 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid?
The InChIKey is DSIFCHDTOBVJSL-ZNHZHQKJSA-N. The full InChI is InChI=1S/C68H82N14O14/c69-27-11-23-47-59(87)75-49(34-42-38-71-46-22-10-8-20-44(42)46)61(89)79-53(31-39-15-3-1-4-16-39)67(95)81-29-13-25-55(81)65(93)78-52(37-58(85)86)64(92)74-48(24-12-28-70)60(88)76-50(35-43-33-41-19-7-9-21-45(41)72-43)62(90)80-54(32-40-17-5-2-6-18-40)68(96)82-30-14-26-56(82)66(94)77-51(36-57(83)84)63(91)73-47/h1-10,15-22,33,38,47-56,71-72H,11-14,23-32,34-37,69-70H2,(H,73,91)(H,74,92)(H,75,87)(H,76,88)(H,77,94)(H,78,93)(H,79,89)(H,80,90)(H,83,84)(H,85,86)/t47-,48-,49-,50-,51-,52-,53+,54+,55-,56-/m0/s1.
What are the key properties of 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid?
2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid has a molecular weight of 1319.49 g/mol, XLogP of 0.22, 18 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-30-(carboxymethyl)-24-(1H-indol-2-ylmethyl)-6-(1H-indol-3-ylmethyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]acetic acid is sourced from PubChem (CID 73345745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).