1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate

C22H32N2O10S — CID 169316327

IUPAC1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(C)(C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C22H32N2O10S/c1-22(2,13-33-17(28)7-6-16(27)32-3)20-21(31)24-9-8-15(26)23-10-11-35-19(30)12-14(25)4-5-18(29)34-20/h20H,4-13H2,1-3H3,(H,23,26)(H,24,31)/t20-/m0/s1
InChIKeyVSELNGPXGQPHCW-FQEVSTJZSA-N
MW516.57 g/mol
LogP0.06
Rot. Bonds6

About 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate

1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate (PubChem CID 169316327) has the molecular formula C22H32N2O10S and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate
PubChem CID169316327
Molecular FormulaC22H32N2O10S
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate
SMILESCOC(=O)CCC(=O)OCC(C)(C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C22H32N2O10S/c1-22(2,13-33-17(28)7-6-16(27)32-3)20-21(31)24-9-8-15(26)23-10-11-35-19(30)12-14(25)4-5-18(29)34-20/h20H,4-13H2,1-3H3,(H,23,26)(H,24,31)/t20-/m0/s1
InChIKeyVSELNGPXGQPHCW-FQEVSTJZSA-N
XLogP0.06
TPSA171.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 50.06
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': 'thioester', 'substructure': 'N/A'}

Analyze 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate (CID 169316327) is 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate is COC(=O)CCC(=O)OCC(C)(C)[C@H]1OC(=O)CCC(=O)CC(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate?
The InChIKey is VSELNGPXGQPHCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32N2O10S/c1-22(2,13-33-17(28)7-6-16(27)32-3)20-21(31)24-9-8-15(26)23-10-11-35-19(30)12-14(25)4-5-18(29)34-20/h20H,4-13H2,1-3H3,(H,23,26)(H,24,31)/t20-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate?
1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate has a molecular weight of 516.57 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-methyl-2-[(2R)-3,7,12,14,17-pentaoxo-1-oxa-11-thia-4,8-diazacycloheptadec-2-yl]propyl] butanedioate is sourced from PubChem (CID 169316327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).