methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide

C37H48N4O10 — CID 143004055

IUPACmethyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cnco1.CCc1cc2cc3c(cc2o1)N(CC(=O)OC)CCOCCN(CC(=O)OC)c1ccc(C)cc1OCCO3
InChIInChI=1S/C29H36N2O8.C8H12N2O2/c1-5-22-15-21-16-27-24(17-25(21)39-22)31(19-29(33)35-4)9-11-36-10-8-30(18-28(32)34-3)23-7-6-20(2)14-26(23)37-12-13-38-27;1-7(11)10-4-2-3-8-5-9-6-12-8/h6-7,14-17H,5,8-13,18-19H2,1-4H3;5-6H,2-4H2,1H3,(H,10,11)
InChIKeyRPPQEBNUWKFLDU-UHFFFAOYSA-N
MW708.81 g/mol
LogP4.49
Rot. Bonds9

About methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide

methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide (PubChem CID 143004055) has the molecular formula C37H48N4O10 and a molecular weight of 708.81 g/mol. Its IUPAC name is methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Namemethyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide
PubChem CID143004055
Molecular FormulaC37H48N4O10
Molecular Weight708.81 g/mol
Exact Mass708.34
IUPAC Namemethyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cnco1.CCc1cc2cc3c(cc2o1)N(CC(=O)OC)CCOCCN(CC(=O)OC)c1ccc(C)cc1OCCO3
InChIInChI=1S/C29H36N2O8.C8H12N2O2/c1-5-22-15-21-16-27-24(17-25(21)39-22)31(19-29(33)35-4)9-11-36-10-8-30(18-28(32)34-3)23-7-6-20(2)14-26(23)37-12-13-38-27;1-7(11)10-4-2-3-8-5-9-6-12-8/h6-7,14-17H,5,8-13,18-19H2,1-4H3;5-6H,2-4H2,1H3,(H,10,11)
InChIKeyRPPQEBNUWKFLDU-UHFFFAOYSA-N
XLogP4.49
TPSA155.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide?
The IUPAC name of methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide (CID 143004055) is methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide.
What is the SMILES notation for methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide?
The canonical SMILES for methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide is CC(=O)NCCCc1cnco1.CCc1cc2cc3c(cc2o1)N(CC(=O)OC)CCOCCN(CC(=O)OC)c1ccc(C)cc1OCCO3.
What is the InChIKey of methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide?
The InChIKey is RPPQEBNUWKFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O8.C8H12N2O2/c1-5-22-15-21-16-27-24(17-25(21)39-22)31(19-29(33)35-4)9-11-36-10-8-30(18-28(32)34-3)23-7-6-20(2)14-26(23)37-12-13-38-27;1-7(11)10-4-2-3-8-5-9-6-12-8/h6-7,14-17H,5,8-13,18-19H2,1-4H3;5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide?
methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide has a molecular weight of 708.81 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[23-ethyl-18-(2-methoxy-2-oxoethyl)-8-methyl-2,5,15,22-tetraoxa-12,18-diazatetracyclo[17.7.0.06,11.021,25]hexacosa-1(19),6(11),7,9,20,23,25-heptaen-12-yl]acetate;N-[3-(1,3-oxazol-5-yl)propyl]acetamide is sourced from PubChem (CID 143004055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).