trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate

C24H36N4O12S4 — CID 177497009

IUPACtrans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
SMILESCOC(=O)C1CSSC[C@@H](C(=O)OC)NC(=O)CCC(=O)N[C@H](C(=O)OC)CSSCC(C(=O)OC)NC(=O)CCC(=O)N1
InChIInChI=1S/C24H36N4O12S4/c1-37-21(33)13-9-41-42-10-14(22(34)38-2)26-19(31)7-8-20(32)28-16(24(36)40-4)12-44-43-11-15(23(35)39-3)27-18(30)6-5-17(29)25-13/h13-16H,5-12H2,1-4H3,(H,25,29)(H,26,31)(H,27,30)(H,28,32)/t13-,14?,15-,16?/m0/s1
InChIKeyCDOBDTHGLVYACG-UIDBIOKJSA-N
MW700.84 g/mol
LogP-1.05
Rot. Bonds4

About trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate

trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate (PubChem CID 177497009) has the molecular formula C24H36N4O12S4 and a molecular weight of 700.84 g/mol. Its IUPAC name is trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate.

Molecular Properties

Compound Nametrans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
PubChem CID177497009
Molecular FormulaC24H36N4O12S4
Molecular Weight700.84 g/mol
Exact Mass700.12
IUPAC Nametrans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate
SMILESCOC(=O)C1CSSC[C@@H](C(=O)OC)NC(=O)CCC(=O)N[C@H](C(=O)OC)CSSCC(C(=O)OC)NC(=O)CCC(=O)N1
InChIInChI=1S/C24H36N4O12S4/c1-37-21(33)13-9-41-42-10-14(22(34)38-2)26-19(31)7-8-20(32)28-16(24(36)40-4)12-44-43-11-15(23(35)39-3)27-18(30)6-5-17(29)25-13/h13-16H,5-12H2,1-4H3,(H,25,29)(H,26,31)(H,27,30)(H,28,32)/t13-,14?,15-,16?/m0/s1
InChIKeyCDOBDTHGLVYACG-UIDBIOKJSA-N
XLogP-1.05
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate?
The IUPAC name of trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate (CID 177497009) is trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate.
What is the SMILES notation for trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate?
The canonical SMILES for trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate is COC(=O)C1CSSC[C@@H](C(=O)OC)NC(=O)CCC(=O)N[C@H](C(=O)OC)CSSCC(C(=O)OC)NC(=O)CCC(=O)N1.
What is the InChIKey of trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate?
The InChIKey is CDOBDTHGLVYACG-UIDBIOKJSA-N. The full InChI is InChI=1S/C24H36N4O12S4/c1-37-21(33)13-9-41-42-10-14(22(34)38-2)26-19(31)7-8-20(32)28-16(24(36)40-4)12-44-43-11-15(23(35)39-3)27-18(30)6-5-17(29)25-13/h13-16H,5-12H2,1-4H3,(H,25,29)(H,26,31)(H,27,30)(H,28,32)/t13-,14?,15-,16?/m0/s1.
What are the key properties of trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate?
trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate has a molecular weight of 700.84 g/mol, XLogP of -1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tetramethyl (4R,11R)-6,9,18,21-tetraoxo-1,2,13,14-tetrathia-5,10,17,22-tetrazacyclotetracosane-4,11,16,23-tetracarboxylate is sourced from PubChem (CID 177497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).