tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

C58H69Cl2FN6O9S — CID 175966344

About tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (PubChem CID 175966344) has the molecular formula C58H69Cl2FN6O9S and a molecular weight of 1116.19 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• PubChem CID: 175966344
• Molecular Formula: C58H69Cl2FN6O9S
• Molecular Weight: 1116.19 g/mol
• Exact Mass: 1114.42
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate
• SMILES: COCCOCCOCC1CCC(c2nccc(COc3ccc4cc3C[C@H](C(=O)OC(C)(C)C)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1
• InChI: InChI=1S/C58H69Cl2FN6O9S/c1-35-47-36(2)51(60)52(50(35)59)74-44(30-67-22-20-66(6)21-23-67)33-72-43-16-17-45(73-32-42-18-19-62-54(65-42)39-10-8-37(9-11-39)31-71-27-26-70-25-24-69-7)40(28-43)29-46(57(68)76-58(3,4)5)75-55-49-48(47)53(77-56(49)64-34-63-55)38-12-14-41(61)15-13-38/h12-19,28,34,37,39,44,46H,8-11,20-27,29-33H2,1-7H3/t37?,39?,44-,46-/m1/s1
• InChIKey: XZFKOIRIPIMVQH-FSJJOMIKSA-N
• XLogP: 11.13
• TPSA: 148.95 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.19
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate (CID 175966344) is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate.

What is the SMILES notation for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The canonical SMILES for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is COCCOCCOCC1CCC(c2nccc(COc3ccc4cc3C[C@H](C(=O)OC(C)(C)C)Oc3ncnc5sc(-c6ccc(F)cc6)c(c35)-c3c(C)c(Cl)c(c(Cl)c3C)O[C@H](CN3CCN(C)CC3)CO4)n2)CC1.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

The InChIKey is XZFKOIRIPIMVQH-FSJJOMIKSA-N. The full InChI is InChI=1S/C58H69Cl2FN6O9S/c1-35-47-36(2)51(60)52(50(35)59)74-44(30-67-22-20-66(6)21-23-67)33-72-43-16-17-45(73-32-42-18-19-62-54(65-42)39-10-8-37(9-11-39)31-71-27-26-70-25-24-69-7)40(28-43)29-46(57(68)76-58(3,4)5)75-55-49-48(47)53(77-56(49)64-34-63-55)38-12-14-41(61)15-13-38/h12-19,28,34,37,39,44,46H,8-11,20-27,29-33H2,1-7H3/t37?,39?,44-,46-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate?

tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate has a molecular weight of 1116.19 g/mol, XLogP of 11.13, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-14-[[2-[4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexyl]pyrimidin-4-yl]methoxy]-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-10,18,21-trioxa-4-thia-6,8-diazapentacyclo[20.2.2.12,5.113,17.09,28]octacosa-1(25),2,5,7,9(28),13,15,17(27),22(26),23-decaene-11-carboxylate is sourced from PubChem (CID 175966344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).