S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

C29H38N6O6S — CID 122193366

IUPACS-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIInChI=1S/C29H38N6O6S/c1-18(2)27-24-16-35(34-33-24)17-26(38)41-22(12-8-9-13-42-20(4)36)15-25(37)31-23(14-21-10-6-5-7-11-21)29(40)30-19(3)28(39)32-27/h5-8,10-12,16,18-19,22-23,27H,9,13-15,17H2,1-4H3,(H,30,40)(H,31,37)(H,32,39)/b12-8+/t19-,22-,23-,27-/m1/s1
InChIKeyXPRFOMLCEXGSPZ-RHLXARMISA-N
MW598.73 g/mol
LogP1.87
Rot. Bonds7

About S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (PubChem CID 122193366) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
PubChem CID122193366
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC NameS-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIInChI=1S/C29H38N6O6S/c1-18(2)27-24-16-35(34-33-24)17-26(38)41-22(12-8-9-13-42-20(4)36)15-25(37)31-23(14-21-10-6-5-7-11-21)29(40)30-19(3)28(39)32-27/h5-8,10-12,16,18-19,22-23,27H,9,13-15,17H2,1-4H3,(H,30,40)(H,31,37)(H,32,39)/b12-8+/t19-,22-,23-,27-/m1/s1
InChIKeyXPRFOMLCEXGSPZ-RHLXARMISA-N
XLogP1.87
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate with MolForge

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Related Compounds

S-[4-[(2S,6R,9S,12R,13S)-9-(acetylsulfanylmethyl)-6-benzyl-13-hydroxy-4,7,10,15-tetraoxo-12-propan-2-yl-1-oxa-5,8,11-triazacyclopentadec-2-yl]but-3-enyl] ethanethioate
CID 91218133
S-[(E)-4-[(6R,9S,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
CID 23648187
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 86630475
(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
CID 59223122
6-[(5R,8R,11R,12S)-8-benzyl-5,12-dimethyl-3,6,9,13-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclotridec-11-yl]hex-4-enoic acid
CID 171319123
(7R,10S,13R)-7-benzyl-13-methyl-10-propan-2-yl-1,6,9,12,15,18,19-heptazabicyclo[15.2.1]icosa-17(20),18-diene-5,8,11,14-tetrone
CID 131911582
S-[(E)-4-[(4Z,7S,10S)-7-benzyl-4-ethylidene-16-methylsulfanyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate
CID 73387468
(6R,9R,12R,16S)-12-methyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 88927603
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
(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
2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine
CID 162658783

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate (CID 122193366) is S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1.
What is the InChIKey of S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
The InChIKey is XPRFOMLCEXGSPZ-RHLXARMISA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-18(2)27-24-16-35(34-33-24)17-26(38)41-22(12-8-9-13-42-20(4)36)15-25(37)31-23(14-21-10-6-5-7-11-21)29(40)30-19(3)28(39)32-27/h5-8,10-12,16,18-19,22-23,27H,9,13-15,17H2,1-4H3,(H,30,40)(H,31,37)(H,32,39)/b12-8+/t19-,22-,23-,27-/m1/s1.
What are the key properties of S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate has a molecular weight of 598.73 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(5S,9R,12R,15R)-9-benzyl-12-methyl-3,7,10,13-tetraoxo-15-propan-2-yl-4-oxa-1,8,11,14,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-5-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 122193366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).