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

C29H41F2N5O4S3 — CID 155511127

IUPACS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C1(F)F
InChIInChI=1S/C29H41F2N5O4S3/c1-5-6-7-8-9-13-22(37)41-14-11-10-12-20-29(30,31)27(40)32-15-21-33-19(16-42-21)25-36-28(4,17-43-25)26(39)35-23(18(2)3)24(38)34-20/h10,12,16,18,20,23H,5-9,11,13-15,17H2,1-4H3,(H,32,40)(H,34,38)(H,35,39)/b12-10+/t20-,23+,28+/m1/s1
InChIKeyNKYXWCWTSFFVIX-GIMWIGEDSA-N
MW657.88 g/mol
LogP4.85
Rot. Bonds11

About 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

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 (PubChem CID 155511127) has the molecular formula C29H41F2N5O4S3 and a molecular weight of 657.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID155511127
Molecular FormulaC29H41F2N5O4S3
Molecular Weight657.88 g/mol
Exact Mass657.23
IUPAC NameS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C1(F)F
InChIInChI=1S/C29H41F2N5O4S3/c1-5-6-7-8-9-13-22(37)41-14-11-10-12-20-29(30,31)27(40)32-15-21-33-19(16-42-21)25-36-28(4,17-43-25)26(39)35-23(18(2)3)24(38)34-20/h10,12,16,18,20,23H,5-9,11,13-15,17H2,1-4H3,(H,32,40)(H,34,38)(H,35,39)/b12-10+/t20-,23+,28+/m1/s1
InChIKeyNKYXWCWTSFFVIX-GIMWIGEDSA-N
XLogP4.85
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.88
LogP ≤ 54.85
H-Bond Donors ≤ 53
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)SCC/C=C/[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C1(F)F.
What is the InChIKey of 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?
The InChIKey is NKYXWCWTSFFVIX-GIMWIGEDSA-N. The full InChI is InChI=1S/C29H41F2N5O4S3/c1-5-6-7-8-9-13-22(37)41-14-11-10-12-20-29(30,31)27(40)32-15-21-33-19(16-42-21)25-36-28(4,17-43-25)26(39)35-23(18(2)3)24(38)34-20/h10,12,16,18,20,23H,5-9,11,13-15,17H2,1-4H3,(H,32,40)(H,34,38)(H,35,39)/b12-10+/t20-,23+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 657.88 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155511127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).