tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C49H68N8O10 — CID 123793174

IUPACtert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCN1CCN(CC=CC(=O)N2CCC(n3ccc4ncnc(Oc5ccc(Oc6ccccc6)cc5)c43)CC2)CC1
InChIInChI=1S/C49H68N8O10/c1-49(2,3)67-48(60)51-20-31-62-33-35-64-37-36-63-34-32-61-30-18-44(58)50-19-25-55-28-26-54(27-29-55)21-7-10-45(59)56-22-15-39(16-23-56)57-24-17-43-46(57)47(53-38-52-43)66-42-13-11-41(12-14-42)65-40-8-5-4-6-9-40/h4-14,17,24,38-39H,15-16,18-23,25-37H2,1-3H3,(H,50,58)(H,51,60)
InChIKeyORPLRHRWOJMPBY-UHFFFAOYSA-N
MW929.13 g/mol
LogP5.45
Rot. Bonds26

About tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 123793174) has the molecular formula C49H68N8O10 and a molecular weight of 929.13 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID123793174
Molecular FormulaC49H68N8O10
Molecular Weight929.13 g/mol
Exact Mass928.51
IUPAC Nametert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCN1CCN(CC=CC(=O)N2CCC(n3ccc4ncnc(Oc5ccc(Oc6ccccc6)cc5)c43)CC2)CC1
InChIInChI=1S/C49H68N8O10/c1-49(2,3)67-48(60)51-20-31-62-33-35-64-37-36-63-34-32-61-30-18-44(58)50-19-25-55-28-26-54(27-29-55)21-7-10-45(59)56-22-15-39(16-23-56)57-24-17-43-46(57)47(53-38-52-43)66-42-13-11-41(12-14-42)65-40-8-5-4-6-9-40/h4-14,17,24,38-39H,15-16,18-23,25-37H2,1-3H3,(H,50,58)(H,51,60)
InChIKeyORPLRHRWOJMPBY-UHFFFAOYSA-N
XLogP5.45
TPSA180.31 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.13
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge

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Related Compounds

(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 90645796
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060
tert-butyl N-[2-[2-[2-[4-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]carbamate
CID 155437476
N-[2-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]propanamide
CID 163935274
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid
CID 136970127
tert-butyl 4-[2-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56515172
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]pentanamide
CID 145001625
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
(E)-4-bromobut-2-enoic acid;tert-butyl N-(2-piperazin-1-ylethyl)carbamate;(E)-4-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]piperazin-1-yl]but-2-enoic acid;2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158041794
tert-butyl N-[2-[4-[(E)-4-[2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]carbamate
CID 135251529
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 123793174) is tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)NCCN1CCN(CC=CC(=O)N2CCC(n3ccc4ncnc(Oc5ccc(Oc6ccccc6)cc5)c43)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is ORPLRHRWOJMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N8O10/c1-49(2,3)67-48(60)51-20-31-62-33-35-64-37-36-63-34-32-61-30-18-44(58)50-19-25-55-28-26-54(27-29-55)21-7-10-45(59)56-22-15-39(16-23-56)57-24-17-43-46(57)47(53-38-52-43)66-42-13-11-41(12-14-42)65-40-8-5-4-6-9-40/h4-14,17,24,38-39H,15-16,18-23,25-37H2,1-3H3,(H,50,58)(H,51,60).
What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 929.13 g/mol, XLogP of 5.45, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 123793174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).