(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

C36H30N6O3S3 — CID 101004722

IUPAC(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESO=C1N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc1cs2
InChIInChI=1S/C36H30N6O3S3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,19-21,25-27H,16-18H2,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m1/s1
InChIKeyUOUJTFQWKXBIIX-ZONZVBGPSA-N
MW690.88 g/mol
LogP6.51
Rot. Bonds6

About (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (PubChem CID 101004722) has the molecular formula C36H30N6O3S3 and a molecular weight of 690.88 g/mol. Its IUPAC name is (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.

Molecular Properties

Compound Name(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
PubChem CID101004722
Molecular FormulaC36H30N6O3S3
Molecular Weight690.88 g/mol
Exact Mass690.15
IUPAC Name(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILESO=C1N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc1cs2
InChIInChI=1S/C36H30N6O3S3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,19-21,25-27H,16-18H2,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m1/s1
InChIKeyUOUJTFQWKXBIIX-ZONZVBGPSA-N
XLogP6.51
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione with MolForge

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Related Compounds

(4S,7R,8S,11S,18S)-4-benzyl-7,11,18-trimethyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
CID 10256715
(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
CID 10653061
(4R,11S,17S,20S,23S)-4,11-dibenzyl-20-[(1S)-1-hydroxyethyl]-23-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraene-2,9,12,18,21-pentone
CID 11828756
(4S,18S)-14-acetyl-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138386463
(4S)-14-(2-aminoacetyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride
CID 154921689
(4S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
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(4S,20S)-14-(3-aminopropanoyl)-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione
CID 138379889
(4S,18S)-18-benzyl-14-(3-methylbutyl)-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138810487
8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
CID 14542137
(4R,11R,17S)-4-benzyl-17-methyl-13-(5-methyl-1,2-oxazole-3-carbonyl)-11-phenyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162630655
(4S)-14-[(2R)-2-amino-4-methylpentanoyl]-4-benzyl-20-(2-methylpropyl)-6,22-dithia-3,10,14,19,24,25-hexazatricyclo[19.2.1.15,8]pentacosa-1(23),5(25),7,21(24)-tetraene-2,9,18-trione;hydrochloride
CID 154923440
(4S,18S)-14-[4-(azepan-1-yl)-4-oxobutanoyl]-18-benzyl-4-propan-2-yl-6,20-dithia-3,10,14,17,22,23-hexazatricyclo[17.2.1.15,8]tricosa-1(21),5(23),7,19(22)-tetraene-2,9,16-trione
CID 138385648

Frequently Asked Questions

What is the IUPAC name of (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The IUPAC name of (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione (CID 101004722) is (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione.
What is the SMILES notation for (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The canonical SMILES for (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is O=C1N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)c2nc1cs2.
What is the InChIKey of (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
The InChIKey is UOUJTFQWKXBIIX-ZONZVBGPSA-N. The full InChI is InChI=1S/C36H30N6O3S3/c43-31-28-20-47-35(41-28)26(17-23-12-6-2-7-13-23)39-33(45)30-21-48-36(42-30)27(18-24-14-8-3-9-15-24)38-32(44)29-19-46-34(40-29)25(37-31)16-22-10-4-1-5-11-22/h1-15,19-21,25-27H,16-18H2,(H,37,43)(H,38,44)(H,39,45)/t25-,26-,27-/m1/s1.
What are the key properties of (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione?
(4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione has a molecular weight of 690.88 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11R,18R)-4,11,18-tribenzyl-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione is sourced from PubChem (CID 101004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).