tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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

C55H61Cl2FN8O7S — CID 175966273

About tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 175966273) has the molecular formula C55H61Cl2FN8O7S and a molecular weight of 1068.11 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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: 175966273
• Molecular Formula: C55H61Cl2FN8O7S
• Molecular Weight: 1068.11 g/mol
• Exact Mass: 1066.37
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(N3CCC4(CCCNC4=O)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C55H61Cl2FN8O7S/c1-32-42-33(2)46(57)47(45(32)56)71-39(28-65-24-22-64(6)23-25-65)30-69-38-12-13-40(70-29-37-14-19-60-53(63-37)66-20-16-55(17-21-66)15-7-18-59-52(55)68)35(26-38)27-41(51(67)73-54(3,4)5)72-49-44-43(42)48(74-50(44)62-31-61-49)34-8-10-36(58)11-9-34/h8-14,19,26,31,39,41H,7,15-18,20-25,27-30H2,1-6H3,(H,59,68)/t39-,41-/m1/s1
• InChIKey: AWIFUNJPNGQKOM-BTMCNDDJSA-N
• XLogP: 9.67
• TPSA: 153.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.11
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 175966273) is tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(N3CCC4(CCCNC4=O)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 AWIFUNJPNGQKOM-BTMCNDDJSA-N. The full InChI is InChI=1S/C55H61Cl2FN8O7S/c1-32-42-33(2)46(57)47(45(32)56)71-39(28-65-24-22-64(6)23-25-65)30-69-38-12-13-40(70-29-37-14-19-60-53(63-37)66-20-16-55(17-21-66)15-7-18-59-52(55)68)35(26-38)27-41(51(67)73-54(3,4)5)72-49-44-43(42)48(74-50(44)62-31-61-49)34-8-10-36(58)11-9-34/h8-14,19,26,31,39,41H,7,15-18,20-25,27-30H2,1-6H3,(H,59,68)/t39-,41-/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 1068.11 g/mol, XLogP of 9.67, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (11R,20R)-23,26-dichloro-3-(4-fluorophenyl)-24,25-dimethyl-20-[(4-methylpiperazin-1-yl)methyl]-14-[[2-(1-oxo-2,9-diazaspiro[5.5]undecan-9-yl)pyrimidin-4-yl]methoxy]-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 175966273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).