2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate

C51H61ClN10O9 — CID 140860648

About 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate

2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate (PubChem CID 140860648) has the molecular formula C51H61ClN10O9 and a molecular weight of 993.56 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate
• PubChem CID: 140860648
• Molecular Formula: C51H61ClN10O9
• Molecular Weight: 993.56 g/mol
• Exact Mass: 992.43
• IUPAC Name: 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)N(CNC(=O)OCCNC(=O)CN)C5=O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C51H61ClN10O9/c1-50(2)47(51(3,4)48(50)71-36-11-7-33(27-53)39(52)26-36)57-43(65)32-5-8-34(9-6-32)59-18-15-31(16-19-59)29-58-20-22-60(23-21-58)35-10-12-37-38(25-35)45(67)62(44(37)66)40-13-14-42(64)61(46(40)68)30-56-49(69)70-24-17-55-41(63)28-54/h5-12,25-26,31,40,47-48H,13-24,28-30,54H2,1-4H3,(H,55,63)(H,56,69)(H,57,65)
• InChIKey: YPTAIFSATVPARZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 240.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.56
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The IUPAC name of 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate (CID 140860648) is 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The canonical SMILES for 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)N(CNC(=O)OCCNC(=O)CN)C5=O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The InChIKey is YPTAIFSATVPARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61ClN10O9/c1-50(2)47(51(3,4)48(50)71-36-11-7-33(27-53)39(52)26-36)57-43(65)32-5-8-34(9-6-32)59-18-15-31(16-19-59)29-58-20-22-60(23-21-58)35-10-12-37-38(25-35)45(67)62(44(37)66)40-13-14-42(64)61(46(40)68)30-56-49(69)70-24-17-55-41(63)28-54/h5-12,25-26,31,40,47-48H,13-24,28-30,54H2,1-4H3,(H,55,63)(H,56,69)(H,57,65).

What are the key properties of 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate has a molecular weight of 993.56 g/mol, XLogP of 3.73, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]ethyl N-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate is sourced from PubChem (CID 140860648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).