(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone

C43H58N8O6 — CID 102056872

IUPAC(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H58N8O6/c1-4-27(2)37-43(57)51-22-11-10-19-34(51)39(53)46-32(18-12-21-44)41(55)49(3)36(24-28-14-6-5-7-15-28)42(56)50-23-13-20-35(50)40(54)47-33(38(52)48-37)25-29-26-45-31-17-9-8-16-30(29)31/h5-9,14-17,26-27,32-37,45H,4,10-13,18-25,44H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)/t27-,32-,33+,34+,35-,36+,37-/m0/s1
InChIKeyMGPMLSLXFSGRGR-TUYVLJHLSA-N
MW782.99 g/mol
LogP2.41
Rot. Bonds9

About (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone

(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (PubChem CID 102056872) has the molecular formula C43H58N8O6 and a molecular weight of 782.99 g/mol. Its IUPAC name is (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone.

Molecular Properties

Compound Name(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
PubChem CID102056872
Molecular FormulaC43H58N8O6
Molecular Weight782.99 g/mol
Exact Mass782.45
IUPAC Name(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C43H58N8O6/c1-4-27(2)37-43(57)51-22-11-10-19-34(51)39(53)46-32(18-12-21-44)41(55)49(3)36(24-28-14-6-5-7-15-28)42(56)50-23-13-20-35(50)40(54)47-33(38(52)48-37)25-29-26-45-31-17-9-8-16-30(29)31/h5-9,14-17,26-27,32-37,45H,4,10-13,18-25,44H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)/t27-,32-,33+,34+,35-,36+,37-/m0/s1
InChIKeyMGPMLSLXFSGRGR-TUYVLJHLSA-N
XLogP2.41
TPSA190.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.99
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone with MolForge

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Related Compounds

(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
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 53377711
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-[2-[(S)-methylsulfinyl]ethyl]-3-[2-[(R)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 154497814
(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
(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-(4-aminobutyl)-9,15,18,24,27,33-hexakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-12-(2-hydroxyethyl)-21,39-bis(1H-indol-3-ylmethyl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891297
(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 10724885
(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30,33-bis(4-aminobutyl)-9,15,18,24,27-pentakis(1-aminoethyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891293
(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-15,18,24,27,33-pentakis(1-aminoethyl)-30-(3-aminopropyl)-36-[(2S)-butan-2-yl]-42-[(1R)-1-hydroxyethyl]-9-(hydroxymethyl)-21,39-bis(1H-indol-3-ylmethyl)-12-methyl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontane-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecone
CID 24891300
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
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
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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The IUPAC name of (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone (CID 102056872) is (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone.
What is the SMILES notation for (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The canonical SMILES for (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
The InChIKey is MGPMLSLXFSGRGR-TUYVLJHLSA-N. The full InChI is InChI=1S/C43H58N8O6/c1-4-27(2)37-43(57)51-22-11-10-19-34(51)39(53)46-32(18-12-21-44)41(55)49(3)36(24-28-14-6-5-7-15-28)42(56)50-23-13-20-35(50)40(54)47-33(38(52)48-37)25-29-26-45-31-17-9-8-16-30(29)31/h5-9,14-17,26-27,32-37,45H,4,10-13,18-25,44H2,1-3H3,(H,46,53)(H,47,54)(H,48,52)/t27-,32-,33+,34+,35-,36+,37-/m0/s1.
What are the key properties of (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone?
(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone has a molecular weight of 782.99 g/mol, XLogP of 2.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 102056872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).