(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

C56H83N9O9S — CID 154496422

IUPAC(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C56H83N9O9S/c1-10-34(6)45-53(71)57-39(27-30-75-9)48(66)61-46(35(7)11-2)54(72)63-47(36(8)12-3)56(74)65-29-20-26-43(65)55(73)64-28-19-25-42(64)51(69)59-40(31-37-21-15-13-16-22-37)49(67)58-41(32-38-23-17-14-18-24-38)50(68)60-44(33(4)5)52(70)62-45/h13-18,21-24,33-36,39-47H,10-12,19-20,25-32H2,1-9H3,(H,57,71)(H,58,67)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,72)/t34-,35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyFJGSWIQWDPPFPM-QYMOSVKDSA-N
MW1058.40 g/mol
LogP3.41
Rot. Bonds14

About (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (PubChem CID 154496422) has the molecular formula C56H83N9O9S and a molecular weight of 1058.40 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone.

Molecular Properties

Compound Name(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
PubChem CID154496422
Molecular FormulaC56H83N9O9S
Molecular Weight1058.40 g/mol
Exact Mass1057.60
IUPAC Name(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O
InChIInChI=1S/C56H83N9O9S/c1-10-34(6)45-53(71)57-39(27-30-75-9)48(66)61-46(35(7)11-2)54(72)63-47(36(8)12-3)56(74)65-29-20-26-43(65)55(73)64-28-19-25-42(64)51(69)59-40(31-37-21-15-13-16-22-37)49(67)58-41(32-38-23-17-14-18-24-38)50(68)60-44(33(4)5)52(70)62-45/h13-18,21-24,33-36,39-47H,10-12,19-20,25-32H2,1-9H3,(H,57,71)(H,58,67)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,72)/t34-,35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyFJGSWIQWDPPFPM-QYMOSVKDSA-N
XLogP3.41
TPSA244.32 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.40
LogP ≤ 53.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone with MolForge

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Related Compounds

(3S,9S,12S,15S,18S,21R,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 163095840
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,18-bis[(2S)-butan-2-yl]-12-(2-methylpropyl)-15-(2-methylsulfonylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 102449638
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
24-benzyl-15,27-di(butan-2-yl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 162796516
(3S,9S,15S,24S,27S,30S)-24-benzyl-15-butan-2-yl-27-[(2S)-butan-2-yl]-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
CID 138392132
(3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(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 23655167
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 10748616
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
(3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone
CID 54578040

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (CID 154496422) is (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone.
What is the SMILES notation for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The canonical SMILES for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC1=O.
What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
The InChIKey is FJGSWIQWDPPFPM-QYMOSVKDSA-N. The full InChI is InChI=1S/C56H83N9O9S/c1-10-34(6)45-53(71)57-39(27-30-75-9)48(66)61-46(35(7)11-2)54(72)63-47(36(8)12-3)56(74)65-29-20-26-43(65)55(73)64-28-19-25-42(64)51(69)59-40(31-37-21-15-13-16-22-37)49(67)58-41(32-38-23-17-14-18-24-38)50(68)60-44(33(4)5)52(70)62-45/h13-18,21-24,33-36,39-47H,10-12,19-20,25-32H2,1-9H3,(H,57,71)(H,58,67)(H,59,69)(H,60,68)(H,61,66)(H,62,70)(H,63,72)/t34-,35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone?
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone has a molecular weight of 1058.40 g/mol, XLogP of 3.41, 14 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone is sourced from PubChem (CID 154496422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).