tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C49H53F3N12O11 — CID 138694518

IUPACtert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCN(Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1)C1CN(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCO1
InChIInChI=1S/C49H53F3N12O11/c1-48(2,3)75-47(71)62(27-49(50,51)52)36-22-29(14-15-55-36)44-57-34(26-74-44)42(67)56-33-24-63(59-40(33)41(53)66)30-10-8-28(9-11-30)23-60(4)38-25-61(18-21-73-38)17-20-72-19-16-54-32-7-5-6-31-39(32)46(70)64(45(31)69)35-12-13-37(65)58-43(35)68/h5-11,14-15,22,24,26,35,38,54H,12-13,16-21,23,25,27H2,1-4H3,(H2,53,66)(H,56,67)(H,58,65,68)
InChIKeyBLMVWKFEVXRVBT-UHFFFAOYSA-N
MW1043.03 g/mol
LogP4.20
Rot. Bonds18

About tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 138694518) has the molecular formula C49H53F3N12O11 and a molecular weight of 1043.03 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID138694518
Molecular FormulaC49H53F3N12O11
Molecular Weight1043.03 g/mol
Exact Mass1042.39
IUPAC Nametert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCN(Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1)C1CN(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCO1
InChIInChI=1S/C49H53F3N12O11/c1-48(2,3)75-47(71)62(27-49(50,51)52)36-22-29(14-15-55-36)44-57-34(26-74-44)42(67)56-33-24-63(59-40(33)41(53)66)30-10-8-28(9-11-30)23-60(4)38-25-61(18-21-73-38)17-20-72-19-16-54-32-7-5-6-31-39(32)46(70)64(45(31)69)35-12-13-37(65)58-43(35)68/h5-11,14-15,22,24,26,35,38,54H,12-13,16-21,23,25,27H2,1-4H3,(H2,53,66)(H,56,67)(H,58,65,68)
InChIKeyBLMVWKFEVXRVBT-UHFFFAOYSA-N
XLogP4.20
TPSA278.99 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.03
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 138694518) is tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CN(Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(C(N)=O)n2)cc1)C1CN(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCO1.
What is the InChIKey of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is BLMVWKFEVXRVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53F3N12O11/c1-48(2,3)75-47(71)62(27-49(50,51)52)36-22-29(14-15-55-36)44-57-34(26-74-44)42(67)56-33-24-63(59-40(33)41(53)66)30-10-8-28(9-11-30)23-60(4)38-25-61(18-21-73-38)17-20-72-19-16-54-32-7-5-6-31-39(32)46(70)64(45(31)69)35-12-13-37(65)58-43(35)68/h5-11,14-15,22,24,26,35,38,54H,12-13,16-21,23,25,27H2,1-4H3,(H2,53,66)(H,56,67)(H,58,65,68).
What are the key properties of tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 1043.03 g/mol, XLogP of 4.20, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[3-carbamoyl-1-[4-[[[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]morpholin-2-yl]-methylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 138694518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).