S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate

C25H40N4O7S — CID 122193363

IUPACS-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
SMILESCC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)CNC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C25H40N4O7S/c1-7-18-23(33)29-21(14(2)3)24(34)26-13-20(32)36-17(10-8-9-11-37-16(6)30)12-19(31)28-22(15(4)5)25(35)27-18/h8,10,14-15,17-18,21-22H,7,9,11-13H2,1-6H3,(H,26,34)(H,27,35)(H,28,31)(H,29,33)/b10-8+/t17-,18-,21-,22-/m1/s1
InChIKeyDURCZQKZLVCYBZ-YXJNUVQQSA-N
MW540.68 g/mol
LogP0.82
Rot. Bonds7

About S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate (PubChem CID 122193363) has the molecular formula C25H40N4O7S and a molecular weight of 540.68 g/mol. Its IUPAC name is S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
PubChem CID122193363
Molecular FormulaC25H40N4O7S
Molecular Weight540.68 g/mol
Exact Mass540.26
IUPAC NameS-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
SMILESCC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)CNC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C25H40N4O7S/c1-7-18-23(33)29-21(14(2)3)24(34)26-13-20(32)36-17(10-8-9-11-37-16(6)30)12-19(31)28-22(15(4)5)25(35)27-18/h8,10,14-15,17-18,21-22H,7,9,11-13H2,1-6H3,(H,26,34)(H,27,35)(H,28,31)(H,29,33)/b10-8+/t17-,18-,21-,22-/m1/s1
InChIKeyDURCZQKZLVCYBZ-YXJNUVQQSA-N
XLogP0.82
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 50.82
H-Bond Donors ≤ 54
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-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate (CID 122193363) is S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate is CC[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)CNC(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The InChIKey is DURCZQKZLVCYBZ-YXJNUVQQSA-N. The full InChI is InChI=1S/C25H40N4O7S/c1-7-18-23(33)29-21(14(2)3)24(34)26-13-20(32)36-17(10-8-9-11-37-16(6)30)12-19(31)28-22(15(4)5)25(35)27-18/h8,10,14-15,17-18,21-22H,7,9,11-13H2,1-6H3,(H,26,34)(H,27,35)(H,28,31)(H,29,33)/b10-8+/t17-,18-,21-,22-/m1/s1.
What are the key properties of S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate has a molecular weight of 540.68 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(6R,9R,12R,16S)-9-ethyl-2,5,8,11,14-pentaoxo-6,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 122193363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).