tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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

C58H66Cl2F2N6O9S — CID 175966269

About tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 175966269) has the molecular formula C58H66Cl2F2N6O9S and a molecular weight of 1132.17 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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: 175966269
• Molecular Formula: C58H66Cl2F2N6O9S
• Molecular Weight: 1132.17 g/mol
• Exact Mass: 1130.40
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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: COCCOCCOC[C@]1(F)CC=C(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/C58H66Cl2F2N6O9S/c1-35-46-36(2)50(60)51(49(35)59)75-43(30-68-22-20-67(6)21-23-68)32-73-42-12-13-44(74-31-41-16-19-63-53(66-41)38-14-17-58(62,18-15-38)33-72-27-26-71-25-24-70-7)39(28-42)29-45(56(69)77-57(3,4)5)76-54-48-47(46)52(78-55(48)65-34-64-54)37-8-10-40(61)11-9-37/h8-14,16,19,28,34,43,45H,15,17-18,20-27,29-33H2,1-7H3/t43-,45-,58+/m1/s1
• InChIKey: AITCMKCNTAKZDQ-WPJKEFFBSA-N
• XLogP: 11.13
• TPSA: 148.95 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.17
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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 175966269) is tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 COCCOCCOC[C@]1(F)CC=C(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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 AITCMKCNTAKZDQ-WPJKEFFBSA-N. The full InChI is InChI=1S/C58H66Cl2F2N6O9S/c1-35-46-36(2)50(60)51(49(35)59)75-43(30-68-22-20-67(6)21-23-68)32-73-42-12-13-44(74-31-41-16-19-63-53(66-41)38-14-17-58(62,18-15-38)33-72-27-26-71-25-24-70-7)39(28-42)29-45(56(69)77-57(3,4)5)76-54-48-47(46)52(78-55(48)65-34-64-54)37-8-10-40(61)11-9-37/h8-14,16,19,28,34,43,45H,15,17-18,20-27,29-33H2,1-7H3/t43-,45-,58+/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 1132.17 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-14-[[2-[(4R)-4-fluoro-4-[2-(2-methoxyethoxy)ethoxymethyl]cyclohexen-1-yl]pyrimidin-4-yl]methoxy]-3-(4-fluorophenyl)-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 175966269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).