(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

C55H73N9O10S2 — CID 154497814

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@](C)=O)NC1=O
InChIInChI=1S/C55H73N9O10S2/c1-7-34(4)47-54(71)58-41(25-28-76(6)74)55(72)64-26-16-23-45(64)52(69)61-43(30-36-19-12-9-13-20-36)50(67)59-42(29-35-17-10-8-11-18-35)49(66)60-44(31-37-32-56-39-22-15-14-21-38(37)39)51(68)62-46(33(2)3)53(70)57-40(48(65)63-47)24-27-75(5)73/h8-15,17-22,32-34,40-47,56H,7,16,23-31H2,1-6H3,(H,57,70)(H,58,71)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,65)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,75-,76+/m0/s1
InChIKeySYEHUSRHLBQDOV-YWZRZMCNSA-N
MW1084.38 g/mol
LogP1.83
Rot. Bonds15

About (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

(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 (PubChem CID 154497814) has the molecular formula C55H73N9O10S2 and a molecular weight of 1084.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154497814
Molecular FormulaC55H73N9O10S2
Molecular Weight1084.38 g/mol
Exact Mass1083.49
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@](C)=O)NC1=O
InChIInChI=1S/C55H73N9O10S2/c1-7-34(4)47-54(71)58-41(25-28-76(6)74)55(72)64-26-16-23-45(64)52(69)61-43(30-36-19-12-9-13-20-36)50(67)59-42(29-35-17-10-8-11-18-35)49(66)60-44(31-37-32-56-39-22-15-14-21-38(37)39)51(68)62-46(33(2)3)53(70)57-40(48(65)63-47)24-27-75(5)73/h8-15,17-22,32-34,40-47,56H,7,16,23-31H2,1-6H3,(H,57,70)(H,58,71)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,65)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,75-,76+/m0/s1
InChIKeySYEHUSRHLBQDOV-YWZRZMCNSA-N
XLogP1.83
TPSA273.94 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.38
LogP ≤ 51.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-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 78408128
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
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
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
(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
(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10843390
(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
(3S,9S,12S,15S,18R,21R)-9,15-dibenzyl-18-(1H-indol-3-ylmethyl)-12-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-2,8,11,14,17,20-hexone
CID 10509699
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC[S@@](C)=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is SYEHUSRHLBQDOV-YWZRZMCNSA-N. The full InChI is InChI=1S/C55H73N9O10S2/c1-7-34(4)47-54(71)58-41(25-28-76(6)74)55(72)64-26-16-23-45(64)52(69)61-43(30-36-19-12-9-13-20-36)50(67)59-42(29-35-17-10-8-11-18-35)49(66)60-44(31-37-32-56-39-22-15-14-21-38(37)39)51(68)62-46(33(2)3)53(70)57-40(48(65)63-47)24-27-75(5)73/h8-15,17-22,32-34,40-47,56H,7,16,23-31H2,1-6H3,(H,57,70)(H,58,71)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,65)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,75-,76+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1084.38 g/mol, XLogP of 1.83, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154497814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).