ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate

C39H42F2N6O3 — CID 171079192

IUPACethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C2(C)CCCCc3cn(nn3)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)/C=N/C=C\2NC)c1
InChIInChI=1S/C39H42F2N6O3/c1-4-49-37(48)14-11-26-8-7-9-28(20-26)39(2)17-6-5-10-29-25-47(46-45-29)19-16-32-31-15-18-44-35(31)22-34(41)38(32)50-30-12-13-33(40)27(21-30)23-43-24-36(39)42-3/h7-9,12-13,15,18,20-25,42,44H,4-6,10-11,14,16-17,19H2,1-3H3/b36-24+,43-23+
InChIKeyAHTVYBAHAYJBDT-RUPBXXTLSA-N
MW680.80 g/mol
LogP7.73
Rot. Bonds6

About ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate

ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate (PubChem CID 171079192) has the molecular formula C39H42F2N6O3 and a molecular weight of 680.80 g/mol. Its IUPAC name is ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate
PubChem CID171079192
Molecular FormulaC39H42F2N6O3
Molecular Weight680.80 g/mol
Exact Mass680.33
IUPAC Nameethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C2(C)CCCCc3cn(nn3)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)/C=N/C=C\2NC)c1
InChIInChI=1S/C39H42F2N6O3/c1-4-49-37(48)14-11-26-8-7-9-28(20-26)39(2)17-6-5-10-29-25-47(46-45-29)19-16-32-31-15-18-44-35(31)22-34(41)38(32)50-30-12-13-33(40)27(21-30)23-43-24-36(39)42-3/h7-9,12-13,15,18,20-25,42,44H,4-6,10-11,14,16-17,19H2,1-3H3/b36-24+,43-23+
InChIKeyAHTVYBAHAYJBDT-RUPBXXTLSA-N
XLogP7.73
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate (CID 171079192) is ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate is CCOC(=O)CCc1cccc(C2(C)CCCCc3cn(nn3)CCc3c(c(F)cc4[nH]ccc34)Oc3ccc(F)c(c3)/C=N/C=C\2NC)c1.
What is the InChIKey of ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate?
The InChIKey is AHTVYBAHAYJBDT-RUPBXXTLSA-N. The full InChI is InChI=1S/C39H42F2N6O3/c1-4-49-37(48)14-11-26-8-7-9-28(20-26)39(2)17-6-5-10-29-25-47(46-45-29)19-16-32-31-15-18-44-35(31)22-34(41)38(32)50-30-12-13-33(40)27(21-30)23-43-24-36(39)42-3/h7-9,12-13,15,18,20-25,42,44H,4-6,10-11,14,16-17,19H2,1-3H3/b36-24+,43-23+.
What are the key properties of ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate?
ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate has a molecular weight of 680.80 g/mol, XLogP of 7.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(23Z)-4,28-difluoro-22-methyl-23-(methylamino)-2-oxa-7,14,15,16,25-pentazapentacyclo[25.3.1.114,17.03,11.06,10]dotriaconta-1(31),3,5,8,10,15,17(32),23,25,27,29-undecaen-22-yl]phenyl]propanoate is sourced from PubChem (CID 171079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).