14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone

C36H52N6O6S — CID 74348993

IUPAC14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
SMILESC=CC(C)(C)OC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C2CSC(=N2)C(C(C)C)NC1=O
InChIInChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44)
InChIKeyDXCFOKOBTQHBHK-UHFFFAOYSA-N
MW696.92 g/mol
LogP2.37
Rot. Bonds8

About 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone

14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone (PubChem CID 74348993) has the molecular formula C36H52N6O6S and a molecular weight of 696.92 g/mol. Its IUPAC name is 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone.

Molecular Properties

Compound Name14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
PubChem CID74348993
Molecular FormulaC36H52N6O6S
Molecular Weight696.92 g/mol
Exact Mass696.37
IUPAC Name14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
SMILESC=CC(C)(C)OC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C2CSC(=N2)C(C(C)C)NC1=O
InChIInChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44)
InChIKeyDXCFOKOBTQHBHK-UHFFFAOYSA-N
XLogP2.37
TPSA158.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.92
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone with MolForge

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Related Compounds

(2S,8S,14S,17S,20R)-14-benzyl-5-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone
CID 162944045
(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
CID 10350938
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),14(30),21(29)-triene-7,10,17,24-tetrone
CID 3481243
(3S,6S,9S,12S)-3-benzyl-9-methyl-6-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 102296404
(2S,8S,15S,18S,22R,25S,26R)-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),21(29)-tetraene-7,10,17,24-tetrone
CID 163187961
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
(1R,2R,5S,14S,17S,20S,23R)-2-benzyl-14-[(2S)-butan-2-yl]-11-methyl-20-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-(2-methylbut-3-en-2-yloxymethyl)-25-thia-3,9,12,15,18,21,26-heptazatricyclo[21.2.1.05,9]hexacosane-4,10,13,16,19,22-hexone
CID 89269323
2-[21-benzyl-15-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6,18-di(propan-2-yl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
CID 10417701
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-9,27-bis[3-(methylamino)propyl]-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 10820218
(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
(3R,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S,42S)-12,33-bis(3-aminopropyl)-3,24-dibenzyl-6,9,27,30,36-pentakis(2-methylpropyl)-15,39-di(propan-2-yl)-1,4,7,10,13,16,22,25,28,31,34,37,40-tridecazatricyclo[40.3.0.018,22]pentatetracontane-2,5,8,11,14,17,23,26,29,32,35,38,41-tridecone
CID 10351561
(3R,6S,9S,12R,15S)-9-(3-aminopropyl)-3-benzyl-6-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 10555082

Frequently Asked Questions

What is the IUPAC name of 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone?
The IUPAC name of 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone (CID 74348993) is 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone.
What is the SMILES notation for 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone?
The canonical SMILES for 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone is C=CC(C)(C)OC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C2CSC(=N2)C(C(C)C)NC1=O.
What is the InChIKey of 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone?
The InChIKey is DXCFOKOBTQHBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)40-28(21(4)5)34-38-25(19-49-34)30(43)39-27(20(2)3)32(45)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,45)(H,39,43)(H,40,46)(H,41,44).
What are the key properties of 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone?
14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone has a molecular weight of 696.92 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-5-[1-(2-methylbut-3-en-2-yloxy)ethyl]-2,17-di(propan-2-yl)-22-thia-3,6,12,15,18,23-hexazatricyclo[18.2.1.08,12]tricos-1(23)-ene-4,7,13,16,19-pentone is sourced from PubChem (CID 74348993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).