(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

C40H58N8O8 — CID 138392132

IUPAC(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
SMILESCCC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H58N8O8/c1-5-24(3)33-37(53)43-27(21-26-13-8-7-9-14-26)35(51)42-22-31(49)41-23-32(50)44-34(25(4)6-2)40(56)48-20-12-17-30(48)39(55)47-19-11-16-29(47)38(54)46-18-10-15-28(46)36(52)45-33/h7-9,13-14,24-25,27-30,33-34H,5-6,10-12,15-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,52)/t24-,25?,27-,28-,29-,30-,33-,34-/m0/s1
InChIKeyYCVRPTIOEDOFFO-FSKGYBCHSA-N
MW778.95 g/mol
LogP-0.01
Rot. Bonds6

About (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

(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 (PubChem CID 138392132) has the molecular formula C40H58N8O8 and a molecular weight of 778.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138392132
Molecular FormulaC40H58N8O8
Molecular Weight778.95 g/mol
Exact Mass778.44
IUPAC Name(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
SMILESCCC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C40H58N8O8/c1-5-24(3)33-37(53)43-27(21-26-13-8-7-9-14-26)35(51)42-22-31(49)41-23-32(50)44-34(25(4)6-2)40(56)48-20-12-17-30(48)39(55)47-19-11-16-29(47)38(54)46-18-10-15-28(46)36(52)45-33/h7-9,13-14,24-25,27-30,33-34H,5-6,10-12,15-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,52)/t24-,25?,27-,28-,29-,30-,33-,34-/m0/s1
InChIKeyYCVRPTIOEDOFFO-FSKGYBCHSA-N
XLogP-0.01
TPSA206.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.95
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
(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
(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
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
(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
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,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,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,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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is YCVRPTIOEDOFFO-FSKGYBCHSA-N. The full InChI is InChI=1S/C40H58N8O8/c1-5-24(3)33-37(53)43-27(21-26-13-8-7-9-14-26)35(51)42-22-31(49)41-23-32(50)44-34(25(4)6-2)40(56)48-20-12-17-30(48)39(55)47-19-11-16-29(47)38(54)46-18-10-15-28(46)36(52)45-33/h7-9,13-14,24-25,27-30,33-34H,5-6,10-12,15-23H2,1-4H3,(H,41,49)(H,42,51)(H,43,53)(H,44,50)(H,45,52)/t24-,25?,27-,28-,29-,30-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 778.95 g/mol, XLogP of -0.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138392132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).