tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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

C57H67Cl2FN6O9S — CID 175733988

About tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 175733988) has the molecular formula C57H67Cl2FN6O9S and a molecular weight of 1102.17 g/mol. Its IUPAC name is tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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: 175733988
• Molecular Formula: C57H67Cl2FN6O9S
• Molecular Weight: 1102.17 g/mol
• Exact Mass: 1100.41
• IUPAC Name: tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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: Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(C3=CC[C@@](F)(COC[C@@H]4COCCO4)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2
• InChI: InChI=1S/C57H67Cl2FN6O9S/c1-34-45-35(2)49(59)50(48(34)58)73-41(27-66-21-19-65(6)20-22-66)31-71-40-11-12-43(72-28-39-15-18-61-52(64-39)37-13-16-57(60,17-14-37)32-69-30-42-29-68-23-24-70-42)38(25-40)26-44(55(67)75-56(3,4)5)74-53-47-46(45)51(36-9-7-8-10-36)76-54(47)63-33-62-53/h9,11-13,15,18,25,33,41-42,44H,7-8,10,14,16-17,19-24,26-32H2,1-6H3/t41-,42+,44-,57+/m1/s1
• InChIKey: VJCMBOANRRLRRV-YLIQBMFWSA-N
• XLogP: 10.64
• TPSA: 148.95 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.17
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 175733988) is tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)O[C@@H](C(=O)OC(C)(C)C)Cc1cc(ccc1OCc1ccnc(C3=CC[C@@](F)(COC[C@@H]4COCCO4)CC3)n1)OC[C@@H](CN1CCN(C)CC1)O2.

What is the InChIKey of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 VJCMBOANRRLRRV-YLIQBMFWSA-N. The full InChI is InChI=1S/C57H67Cl2FN6O9S/c1-34-45-35(2)49(59)50(48(34)58)73-41(27-66-21-19-65(6)20-22-66)31-71-40-11-12-43(72-28-39-15-18-61-52(64-39)37-13-16-57(60,17-14-37)32-69-30-42-29-68-23-24-70-42)38(25-40)26-44(55(67)75-56(3,4)5)74-53-47-46(45)51(36-9-7-8-10-36)76-54(47)63-33-62-53/h9,11-13,15,18,25,33,41-42,44H,7-8,10,14,16-17,19-24,26-32H2,1-6H3/t41-,42+,44-,57+/m1/s1.

What are the key properties of tert-butyl (11R,20R)-23,26-dichloro-3-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 1102.17 g/mol, XLogP of 10.64, 12 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-(cyclopenten-1-yl)-14-[[2-[(4R)-4-[[(2S)-1,4-dioxan-2-yl]methoxymethyl]-4-fluorocyclohexen-1-yl]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 175733988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).