S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate

C31H45N5O4S2 — CID 122181884

IUPACS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C31H45N5O4S2/c1-5-6-7-8-9-13-26(38)41-16-11-10-12-23-18-25(37)33-19-24-17-22(14-15-32-24)29-36-31(4,20-42-29)30(40)35-27(21(2)3)28(39)34-23/h10,12,14-15,17,21,23,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/b12-10+/t23-,27+,31+/m1/s1
InChIKeyNKGWWCVZTYBVCU-DQCRRJJISA-N
MW615.87 g/mol
LogP4.55
Rot. Bonds11

About S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate (PubChem CID 122181884) has the molecular formula C31H45N5O4S2 and a molecular weight of 615.87 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate
PubChem CID122181884
Molecular FormulaC31H45N5O4S2
Molecular Weight615.87 g/mol
Exact Mass615.29
IUPAC NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)N1
InChIInChI=1S/C31H45N5O4S2/c1-5-6-7-8-9-13-26(38)41-16-11-10-12-23-18-25(37)33-19-24-17-22(14-15-32-24)29-36-31(4,20-42-29)30(40)35-27(21(2)3)28(39)34-23/h10,12,14-15,17,21,23,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/b12-10+/t23-,27+,31+/m1/s1
InChIKeyNKGWWCVZTYBVCU-DQCRRJJISA-N
XLogP4.55
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.87
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate (CID 122181884) is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cc(ccn2)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)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate?
The InChIKey is NKGWWCVZTYBVCU-DQCRRJJISA-N. The full InChI is InChI=1S/C31H45N5O4S2/c1-5-6-7-8-9-13-26(38)41-16-11-10-12-23-18-25(37)33-19-24-17-22(14-15-32-24)29-36-31(4,20-42-29)30(40)35-27(21(2)3)28(39)34-23/h10,12,14-15,17,21,23,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,37)(H,34,39)(H,35,40)/b12-10+/t23-,27+,31+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate has a molecular weight of 615.87 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-thia-7,10,14,17,21-pentazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 122181884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).