S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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

C58H69N9O9S3 — CID 160524295

IUPACS-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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]1CC(=O)NCc2nc(c(-c3ccc(COCC(=O)CCCCC(=O)c4ccc(CC(=O)c5cnc6cc(N)[nH]c(=O)c6n5)cc4)cc3)s2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C58H69N9O9S3/c1-5-6-7-8-9-17-49(72)77-26-13-12-14-40-28-47(71)61-31-48-65-52(56-67-58(4,34-78-56)57(75)66-50(35(2)3)54(73)62-40)53(79-48)39-24-20-37(21-25-39)32-76-33-41(68)15-10-11-16-44(69)38-22-18-36(19-23-38)27-45(70)43-30-60-42-29-46(59)64-55(74)51(42)63-43/h12,14,18-25,29-30,35,40,50H,5-11,13,15-17,26-28,31-34H2,1-4H3,(H,61,71)(H,62,73)(H,66,75)(H3,59,64,74)/b14-12+/t40-,50+,58+/m1/s1
InChIKeyDDSFHJHWBLHEAX-KJYMCTMDSA-N
MW1132.44 g/mol
LogP8.44
Rot. Bonds25

About S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 160524295) has the molecular formula C58H69N9O9S3 and a molecular weight of 1132.44 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 CID160524295
Molecular FormulaC58H69N9O9S3
Molecular Weight1132.44 g/mol
Exact Mass1131.44
IUPAC NameS-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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]1CC(=O)NCc2nc(c(-c3ccc(COCC(=O)CCCCC(=O)c4ccc(CC(=O)c5cnc6cc(N)[nH]c(=O)c6n5)cc4)cc3)s2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C58H69N9O9S3/c1-5-6-7-8-9-17-49(72)77-26-13-12-14-40-28-47(71)61-31-48-65-52(56-67-58(4,34-78-56)57(75)66-50(35(2)3)54(73)62-40)53(79-48)39-24-20-37(21-25-39)32-76-33-41(68)15-10-11-16-44(69)38-22-18-36(19-23-38)27-45(70)43-30-60-42-29-46(59)64-55(74)51(42)63-43/h12,14,18-25,29-30,35,40,50H,5-11,13,15-17,26-28,31-34H2,1-4H3,(H,61,71)(H,62,73)(H,66,75)(H3,59,64,74)/b14-12+/t40-,50+,58+/m1/s1
InChIKeyDDSFHJHWBLHEAX-KJYMCTMDSA-N
XLogP8.44
TPSA274.72 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.44
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 160524295) is S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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]1CC(=O)NCc2nc(c(-c3ccc(COCC(=O)CCCCC(=O)c4ccc(CC(=O)c5cnc6cc(N)[nH]c(=O)c6n5)cc4)cc3)s2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1.
What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 DDSFHJHWBLHEAX-KJYMCTMDSA-N. The full InChI is InChI=1S/C58H69N9O9S3/c1-5-6-7-8-9-17-49(72)77-26-13-12-14-40-28-47(71)61-31-48-65-52(56-67-58(4,34-78-56)57(75)66-50(35(2)3)54(73)62-40)53(79-48)39-24-20-37(21-25-39)32-76-33-41(68)15-10-11-16-44(69)38-22-18-36(19-23-38)27-45(70)43-30-60-42-29-46(59)64-55(74)51(42)63-43/h12,14,18-25,29-30,35,40,50H,5-11,13,15-17,26-28,31-34H2,1-4H3,(H,61,71)(H,62,73)(H,66,75)(H3,59,64,74)/b14-12+/t40-,50+,58+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 1132.44 g/mol, XLogP of 8.44, 25 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(5R,8S,11S)-18-[4-[[7-[4-[2-(7-amino-5-oxo-6H-pyrido[3,4-b]pyrazin-3-yl)-2-oxoethyl]phenyl]-2,7-dioxoheptoxy]methyl]phenyl]-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 160524295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).