[1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

C59H68ClN9O8S — CID 146371783

About [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate

[1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (PubChem CID 146371783) has the molecular formula C59H68ClN9O8S and a molecular weight of 1098.77 g/mol. Its IUPAC name is [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• PubChem CID: 146371783
• Molecular Formula: C59H68ClN9O8S
• Molecular Weight: 1098.77 g/mol
• Exact Mass: 1097.46
• IUPAC Name: [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)OC1CC(C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(C(C)C)N2Cc3cc(OCCN4CCN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)ccc3C2=O)C1
• InChI: InChI=1S/C59H68ClN9O8S/c1-34(2)50(55(74)68-32-45(76-37(5)70)28-48(68)53(72)64-35(3)38-10-12-39(13-11-38)51-36(4)63-33-78-51)69-31-42-26-43(17-18-46(42)54(69)73)75-25-24-66-20-22-67(23-21-66)49-19-15-41(30-62-49)52(71)65-56-58(6,7)57(59(56,8)9)77-44-16-14-40(29-61)47(60)27-44/h10-19,26-27,30,33-35,45,48,50,56-57H,20-25,28,31-32H2,1-9H3,(H,64,72)(H,65,71)/t35-,45?,48?,50?,56?,57?/m0/s1
• InChIKey: XOVHBSHQQFCAGI-UUODJCRDSA-N
• XLogP: 8.24
• TPSA: 199.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.77
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The IUPAC name of [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate (CID 146371783) is [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is CC(=O)OC1CC(C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)C(C(C)C)N2Cc3cc(OCCN4CCN(c5ccc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)ccc3C2=O)C1.

What is the InChIKey of [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

The InChIKey is XOVHBSHQQFCAGI-UUODJCRDSA-N. The full InChI is InChI=1S/C59H68ClN9O8S/c1-34(2)50(55(74)68-32-45(76-37(5)70)28-48(68)53(72)64-35(3)38-10-12-39(13-11-38)51-36(4)63-33-78-51)69-31-42-26-43(17-18-46(42)54(69)73)75-25-24-66-20-22-67(23-21-66)49-19-15-41(30-62-49)52(71)65-56-58(6,7)57(59(56,8)9)77-44-16-14-40(29-61)47(60)27-44/h10-19,26-27,30,33-35,45,48,50,56-57H,20-25,28,31-32H2,1-9H3,(H,64,72)(H,65,71)/t35-,45?,48?,50?,56?,57?/m0/s1.

What are the key properties of [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate?

[1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate has a molecular weight of 1098.77 g/mol, XLogP of 8.24, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[6-[2-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 146371783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).