tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C59H75ClN10O11 — CID 164845081

IUPACtert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(COC(=O)NCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C6=O)C7=O)CC5)CC4)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C59H75ClN10O11/c1-35(2)47(64-56(78)81-57(3,4)5)49(73)62-23-24-63-55(77)79-34-69-46(71)20-19-45(52(69)76)70-50(74)41-17-15-39(31-42(41)51(70)75)68-29-27-66(28-30-68)33-36-21-25-67(26-22-36)38-13-11-37(12-14-38)48(72)65-53-58(6,7)54(59(53,8)9)80-40-16-18-44(61-10)43(60)32-40/h11-18,31-32,35-36,45,47,53-54H,19-30,33-34H2,1-9H3,(H,62,73)(H,63,77)(H,64,78)(H,65,72)
InChIKeyHYVAFIDKCQHUHG-UHFFFAOYSA-N
MW1135.76 g/mol
LogP7.00
Rot. Bonds17

About tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 164845081) has the molecular formula C59H75ClN10O11 and a molecular weight of 1135.76 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID164845081
Molecular FormulaC59H75ClN10O11
Molecular Weight1135.76 g/mol
Exact Mass1134.53
IUPAC Nametert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(COC(=O)NCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C6=O)C7=O)CC5)CC4)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C59H75ClN10O11/c1-35(2)47(64-56(78)81-57(3,4)5)49(73)62-23-24-63-55(77)79-34-69-46(71)20-19-45(52(69)76)70-50(74)41-17-15-39(31-42(41)51(70)75)68-29-27-66(28-30-68)33-36-21-25-67(26-22-36)38-13-11-37(12-14-38)48(72)65-53-58(6,7)54(59(53,8)9)80-40-16-18-44(61-10)43(60)32-40/h11-18,31-32,35-36,45,47,53-54H,19-30,33-34H2,1-9H3,(H,62,73)(H,63,77)(H,64,78)(H,65,72)
InChIKeyHYVAFIDKCQHUHG-UHFFFAOYSA-N
XLogP7.00
TPSA232.93 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.76
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-4-[4-[[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 159979306
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]benzamide
CID 170513896
5-[4-[[4-[4-[4-(3-chloro-4-isocyanophenoxy)piperidine-1-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169022584
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 140860798
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
CID 170513895
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]piperidin-1-yl]benzamide
CID 175856295
N-[4-(3-chloro-4-methylphenoxy)cyclohexyl]-4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzamide
CID 163403344
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]cyclobutyl]benzamide
CID 167666115
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrazine-2-carboxamide
CID 175110703
N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
CID 166938231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 164845081) is tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)N(COC(=O)NCCNC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C6=O)C7=O)CC5)CC4)cc3)C2(C)C)cc1Cl.
What is the InChIKey of tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HYVAFIDKCQHUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75ClN10O11/c1-35(2)47(64-56(78)81-57(3,4)5)49(73)62-23-24-63-55(77)79-34-69-46(71)20-19-45(52(69)76)70-50(74)41-17-15-39(31-42(41)51(70)75)68-29-27-66(28-30-68)33-36-21-25-67(26-22-36)38-13-11-37(12-14-38)48(72)65-53-58(6,7)54(59(53,8)9)80-40-16-18-44(61-10)43(60)32-40/h11-18,31-32,35-36,45,47,53-54H,19-30,33-34H2,1-9H3,(H,62,73)(H,63,77)(H,64,78)(H,65,72).
What are the key properties of tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1135.76 g/mol, XLogP of 7.00, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[3-[5-[4-[[1-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methoxycarbonylamino]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 164845081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).