tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate

C42H51N3O4 — CID 59268479

IUPACtert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
SMILESCCn1c2ccc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)cc2c2cc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C42H51N3O4/c1-8-45-37-21-19-33(31-17-9-13-29(25-31)15-11-23-43-39(46)48-41(2,3)4)27-35(37)36-28-34(20-22-38(36)45)32-18-10-14-30(26-32)16-12-24-44-40(47)49-42(5,6)7/h9-10,13-14,17-22,25-28H,8,11-12,15-16,23-24H2,1-7H3,(H,43,46)(H,44,47)
InChIKeyNDYNNRYDAHBNGO-UHFFFAOYSA-N
MW661.89 g/mol
LogP10.06
Rot. Bonds11

About tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate

tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate (PubChem CID 59268479) has the molecular formula C42H51N3O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
PubChem CID59268479
Molecular FormulaC42H51N3O4
Molecular Weight661.89 g/mol
Exact Mass661.39
IUPAC Nametert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate
SMILESCCn1c2ccc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)cc2c2cc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)ccc21
InChIInChI=1S/C42H51N3O4/c1-8-45-37-21-19-33(31-17-9-13-29(25-31)15-11-23-43-39(46)48-41(2,3)4)27-35(37)36-28-34(20-22-38(36)45)32-18-10-14-30(26-32)16-12-24-44-40(47)49-42(5,6)7/h9-10,13-14,17-22,25-28H,8,11-12,15-16,23-24H2,1-7H3,(H,43,46)(H,44,47)
InChIKeyNDYNNRYDAHBNGO-UHFFFAOYSA-N
XLogP10.06
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.89
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;3-[3-[6-[3-(3-aminopropyl)phenyl]-9-ethylcarbazol-3-yl]phenyl]propan-1-amine;tert-butyl N-[3-[3-[6-(3-butylphenyl)-9-ethylcarbazol-3-yl]phenyl]propyl]carbamate;2-(3-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3,6-dibromo-9-ethylcarbazole;hydride;oxido formate;palladium;tetrakis(triphenylphosphane)
CID 160768703
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[3-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]propyl]carbamate
CID 58289776
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
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tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 146267007
tert-butyl N-[3-[2-(aminomethyl)-1,3-diethylbenzimidazol-1-ium-5-yl]propyl]carbamate
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tert-butyl N-[2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]carbamate
CID 68603052
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate (CID 59268479) is tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate is CCn1c2ccc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)cc2c2cc(-c3cccc(CCCNC(=O)OC(C)(C)C)c3)ccc21.
What is the InChIKey of tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate?
The InChIKey is NDYNNRYDAHBNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O4/c1-8-45-37-21-19-33(31-17-9-13-29(25-31)15-11-23-43-39(46)48-41(2,3)4)27-35(37)36-28-34(20-22-38(36)45)32-18-10-14-30(26-32)16-12-24-44-40(47)49-42(5,6)7/h9-10,13-14,17-22,25-28H,8,11-12,15-16,23-24H2,1-7H3,(H,43,46)(H,44,47).
What are the key properties of tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate?
tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate has a molecular weight of 661.89 g/mol, XLogP of 10.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[9-ethyl-6-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbazol-3-yl]phenyl]propyl]carbamate is sourced from PubChem (CID 59268479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).