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

C31H45N3O4S3 — CID 155523130

IUPACS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)C[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C31H45N3O4S3/c1-5-6-7-8-9-13-29(38)39-14-11-10-12-22-15-25(35)23(21(2)3)17-26(36)31(4)20-41-30(34-31)24-19-40-28(33-24)18-32-27(37)16-22/h10,12,19,21-23H,5-9,11,13-18,20H2,1-4H3,(H,32,37)/b12-10+/t22-,23-,31-/m0/s1
InChIKeyNPICYKHOEXQJGW-UNTWLVQOSA-N
MW619.92 g/mol
LogP6.79
Rot. Bonds11

About 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

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 (PubChem CID 155523130) has the molecular formula C31H45N3O4S3 and a molecular weight of 619.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID155523130
Molecular FormulaC31H45N3O4S3
Molecular Weight619.92 g/mol
Exact Mass619.26
IUPAC NameS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)C[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C31H45N3O4S3/c1-5-6-7-8-9-13-29(38)39-14-11-10-12-22-15-25(35)23(21(2)3)17-26(36)31(4)20-41-30(34-31)24-19-40-28(33-24)18-32-27(37)16-22/h10,12,19,21-23H,5-9,11,13-18,20H2,1-4H3,(H,32,37)/b12-10+/t22-,23-,31-/m0/s1
InChIKeyNPICYKHOEXQJGW-UNTWLVQOSA-N
XLogP6.79
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.92
LogP ≤ 56.79
H-Bond Donors ≤ 51
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)C[C@@H](C(C)C)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is NPICYKHOEXQJGW-UNTWLVQOSA-N. The full InChI is InChI=1S/C31H45N3O4S3/c1-5-6-7-8-9-13-29(38)39-14-11-10-12-22-15-25(35)23(21(2)3)17-26(36)31(4)20-41-30(34-31)24-19-40-28(33-24)18-32-27(37)16-22/h10,12,19,21-23H,5-9,11,13-18,20H2,1-4H3,(H,32,37)/b12-10+/t22-,23-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 619.92 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155523130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).