4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate

C22H30N2O10S — CID 169316334

IUPAC4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)OCC1(C)C
InChIInChI=1S/C22H30N2O10S/c1-22(2)13-33-17(28)5-4-14(25)12-19(30)35-11-10-23-15(26)8-9-24-21(31)20(22)34-18(29)7-6-16(27)32-3/h6-7,20H,4-5,8-13H2,1-3H3,(H,23,26)(H,24,31)/b7-6+/t20-/m0/s1
InChIKeyWFLRKBCXGPBWHY-YJJPMGAVSA-N
MW514.55 g/mol
LogP-0.17
Rot. Bonds3

About 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate

4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 169316334) has the molecular formula C22H30N2O10S and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate
PubChem CID169316334
Molecular FormulaC22H30N2O10S
Molecular Weight514.55 g/mol
Exact Mass514.16
IUPAC Name4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)OCC1(C)C
InChIInChI=1S/C22H30N2O10S/c1-22(2)13-33-17(28)5-4-14(25)12-19(30)35-11-10-23-15(26)8-9-24-21(31)20(22)34-18(29)7-6-16(27)32-3/h6-7,20H,4-5,8-13H2,1-3H3,(H,23,26)(H,24,31)/b7-6+/t20-/m0/s1
InChIKeyWFLRKBCXGPBWHY-YJJPMGAVSA-N
XLogP-0.17
TPSA171.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate (CID 169316334) is 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@H]1C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)OCC1(C)C.
What is the InChIKey of 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is WFLRKBCXGPBWHY-YJJPMGAVSA-N. The full InChI is InChI=1S/C22H30N2O10S/c1-22(2)13-33-17(28)5-4-14(25)12-19(30)35-11-10-23-15(26)8-9-24-21(31)20(22)34-18(29)7-6-16(27)32-3/h6-7,20H,4-5,8-13H2,1-3H3,(H,23,26)(H,24,31)/b7-6+/t20-/m0/s1.
What are the key properties of 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 514.55 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4R)-3,3-dimethyl-5,9,14,16,19-pentaoxo-1-oxa-13-thia-6,10-diazacyclononadec-4-yl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 169316334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).