ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate

C42H36N2O4S2 — CID 16754029

IUPACethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate
SMILESCCOC(=O)Cc1c2nc(c(-c3ccc(C)cc3)c3ccc(s3)c(-c3ccc(C)cc3)c3nc(c(CC(=O)OCC)c4ccc1s4)C=C3)C=C2
InChIInChI=1S/C42H36N2O4S2/c1-5-47-39(45)23-29-31-15-17-33(43-31)41(27-11-7-25(3)8-12-27)37-21-22-38(50-37)42(28-13-9-26(4)10-14-28)34-18-16-32(44-34)30(24-40(46)48-6-2)36-20-19-35(29)49-36/h7-22H,5-6,23-24H2,1-4H3/b31-29-,32-30-,35-29-,36-30-,41-33-,41-37-,42-34-,42-38-
InChIKeySLWQIPVVYUVVCF-OKNZLBEASA-N
MW696.89 g/mol
LogP10.28
Rot. Bonds8

About ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate

ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate (PubChem CID 16754029) has the molecular formula C42H36N2O4S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate
PubChem CID16754029
Molecular FormulaC42H36N2O4S2
Molecular Weight696.89 g/mol
Exact Mass696.21
IUPAC Nameethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate
SMILESCCOC(=O)Cc1c2nc(c(-c3ccc(C)cc3)c3ccc(s3)c(-c3ccc(C)cc3)c3nc(c(CC(=O)OCC)c4ccc1s4)C=C3)C=C2
InChIInChI=1S/C42H36N2O4S2/c1-5-47-39(45)23-29-31-15-17-33(43-31)41(27-11-7-25(3)8-12-27)37-21-22-38(50-37)42(28-13-9-26(4)10-14-28)34-18-16-32(44-34)30(24-40(46)48-6-2)36-20-19-35(29)49-36/h7-22H,5-6,23-24H2,1-4H3/b31-29-,32-30-,35-29-,36-30-,41-33-,41-37-,42-34-,42-38-
InChIKeySLWQIPVVYUVVCF-OKNZLBEASA-N
XLogP10.28
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.89
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[4-(7,12,17-triiodo-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetate
CID 173498961
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
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ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
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2,17-bis(4-fluorophenyl)-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
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CID 2395708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate?
The IUPAC name of ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate (CID 16754029) is ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate?
The canonical SMILES for ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate is CCOC(=O)Cc1c2nc(c(-c3ccc(C)cc3)c3ccc(s3)c(-c3ccc(C)cc3)c3nc(c(CC(=O)OCC)c4ccc1s4)C=C3)C=C2.
What is the InChIKey of ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate?
The InChIKey is SLWQIPVVYUVVCF-OKNZLBEASA-N. The full InChI is InChI=1S/C42H36N2O4S2/c1-5-47-39(45)23-29-31-15-17-33(43-31)41(27-11-7-25(3)8-12-27)37-21-22-38(50-37)42(28-13-9-26(4)10-14-28)34-18-16-32(44-34)30(24-40(46)48-6-2)36-20-19-35(29)49-36/h7-22H,5-6,23-24H2,1-4H3/b31-29-,32-30-,35-29-,36-30-,41-33-,41-37-,42-34-,42-38-.
What are the key properties of ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate?
ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate has a molecular weight of 696.89 g/mol, XLogP of 10.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[17-(2-ethoxy-2-oxoethyl)-7,12-bis(4-methylphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]acetate is sourced from PubChem (CID 16754029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).