(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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

C35H34N8O4S2 — CID 162632616

IUPAC(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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
SMILESC[C@@H]1NC(=O)CN(C(=O)CCc2cnccn2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C35H34N8O4S2/c1-22-34-41-28(20-48-34)32(46)39-26(16-23-8-4-2-5-9-23)35-42-29(21-49-35)33(47)40-27(24-10-6-3-7-11-24)18-43(19-30(44)38-22)31(45)13-12-25-17-36-14-15-37-25/h2-11,14-15,17,20-22,26-27H,12-13,16,18-19H2,1H3,(H,38,44)(H,39,46)(H,40,47)/t22-,26+,27-/m0/s1
InChIKeyPKKCALJFUDLIGP-FDJWOJMMSA-N
MW694.84 g/mol
LogP4.23
Rot. Bonds6

About (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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

(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 (PubChem CID 162632616) has the molecular formula C35H34N8O4S2 and a molecular weight of 694.84 g/mol. Its IUPAC name is (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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.

Molecular Properties

Compound Name(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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
PubChem CID162632616
Molecular FormulaC35H34N8O4S2
Molecular Weight694.84 g/mol
Exact Mass694.21
IUPAC Name(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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
SMILESC[C@@H]1NC(=O)CN(C(=O)CCc2cnccn2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2
InChIInChI=1S/C35H34N8O4S2/c1-22-34-41-28(20-48-34)32(46)39-26(16-23-8-4-2-5-9-23)35-42-29(21-49-35)33(47)40-27(24-10-6-3-7-11-24)18-43(19-30(44)38-22)31(45)13-12-25-17-36-14-15-37-25/h2-11,14-15,17,20-22,26-27H,12-13,16,18-19H2,1H3,(H,38,44)(H,39,46)(H,40,47)/t22-,26+,27-/m0/s1
InChIKeyPKKCALJFUDLIGP-FDJWOJMMSA-N
XLogP4.23
TPSA159.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.84
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 with MolForge

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Related Compounds

(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
(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
(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
(4S,17S)-4-benzyl-17-propan-2-yl-13-(pyrazine-2-carbonyl)-6-oxa-19-thia-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 138383490
(4S,13S,19S)-4-benzyl-7-methyl-15-(4-methylpentanoyl)-19-(2-methylpropyl)-13-propan-2-yl-21-thia-3,6,8,9,12,15,18,23-octazatricyclo[18.2.1.05,9]tricosa-1(22),5,7,20(23)-tetraene-2,11,17-trione
CID 135090655
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(quinoline-3-carbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135101385
(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-(2,2,3,3-tetramethylcyclopropanecarbonyl)-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
CID 135103685
(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,18S)-18-benzyl-14-[3-(2-oxo-1-pyridinyl)propanoyl]-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 138382193
(4S)-18-benzyl-4-propan-2-yl-14-[(2R)-pyrrolidine-2-carbonyl]-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;hydrochloride
CID 154923436
(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)-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 154923578

Frequently Asked Questions

What is the IUPAC name of (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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?
The IUPAC name of (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 162632616) is (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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.
What is the SMILES notation for (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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?
The canonical SMILES for (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 is C[C@@H]1NC(=O)CN(C(=O)CCc2cnccn2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2.
What is the InChIKey of (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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?
The InChIKey is PKKCALJFUDLIGP-FDJWOJMMSA-N. The full InChI is InChI=1S/C35H34N8O4S2/c1-22-34-41-28(20-48-34)32(46)39-26(16-23-8-4-2-5-9-23)35-42-29(21-49-35)33(47)40-27(24-10-6-3-7-11-24)18-43(19-30(44)38-22)31(45)13-12-25-17-36-14-15-37-25/h2-11,14-15,17,20-22,26-27H,12-13,16,18-19H2,1H3,(H,38,44)(H,39,46)(H,40,47)/t22-,26+,27-/m0/s1.
What are the key properties of (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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?
(4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 has a molecular weight of 694.84 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11R,17S)-4-benzyl-17-methyl-11-phenyl-13-(3-pyrazin-2-ylpropanoyl)-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 is sourced from PubChem (CID 162632616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).