S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate

C32H46N4O4S3 — CID 90804136

IUPACS-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)C2CC12
InChIInChI=1S/C32H46N4O4S3/c1-5-6-7-8-9-13-27(38)41-14-11-10-12-21-15-25(37)33-17-26-34-24(18-42-26)30-36-32(4,19-43-30)31(40)35-28(20(2)3)29(39)23-16-22(21)23/h10,12,18,20-23,28H,5-9,11,13-17,19H2,1-4H3,(H,33,37)(H,35,40)
InChIKeyYAXHNXYBGHUDDL-UHFFFAOYSA-N
MW646.95 g/mol
LogP5.94
Rot. Bonds11

About S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate

S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate (PubChem CID 90804136) has the molecular formula C32H46N4O4S3 and a molecular weight of 646.95 g/mol. Its IUPAC name is S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate
PubChem CID90804136
Molecular FormulaC32H46N4O4S3
Molecular Weight646.95 g/mol
Exact Mass646.27
IUPAC NameS-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)C2CC12
InChIInChI=1S/C32H46N4O4S3/c1-5-6-7-8-9-13-27(38)41-14-11-10-12-21-15-25(37)33-17-26-34-24(18-42-26)30-36-32(4,19-43-30)31(40)35-28(20(2)3)29(39)23-16-22(21)23/h10,12,18,20-23,28H,5-9,11,13-17,19H2,1-4H3,(H,33,37)(H,35,40)
InChIKeyYAXHNXYBGHUDDL-UHFFFAOYSA-N
XLogP5.94
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.95
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate with MolForge

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Related Compounds

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 42612744
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-14,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155523130
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[4-(diethylamino)butyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495852
(1R,2R,3R,4S)-3-N-[(4-acetyl-1,3-thiazol-2-yl)methyl]-2-N-[2-(methylamino)ethyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67496529
S-[(Z)-4-fluoro-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155557977
S-[(E)-4-[(5R,8S,11R)-12,12-difluoro-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155511127
N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71999210
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179810
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179816
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 59179818
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 59179836
(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione
CID 59179853

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate?
The IUPAC name of S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate (CID 90804136) is S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate.
What is the SMILES notation for S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate?
The canonical SMILES for S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate is CCCCCCCC(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)C2CC12.
What is the InChIKey of S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate?
The InChIKey is YAXHNXYBGHUDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4S3/c1-5-6-7-8-9-13-27(38)41-14-11-10-12-21-15-25(37)33-17-26-34-24(18-42-26)30-36-32(4,19-43-30)31(40)35-28(20(2)3)29(39)23-16-22(21)23/h10,12,18,20-23,28H,5-9,11,13-17,19H2,1-4H3,(H,33,37)(H,35,40).
What are the key properties of S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate?
S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate has a molecular weight of 646.95 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-methyl-6,9,15-trioxo-8-propan-2-yl-3,19-dithia-7,16,21,22-tetrazatetracyclo[16.2.1.12,5.010,12]docosa-1(20),2(22),18(21)-trien-13-yl)but-3-enyl] octanethioate is sourced from PubChem (CID 90804136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).