tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate

C48H68N8O2 — CID 155749387

IUPACtert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2ncc([C@@H](C)Cc3cnc([C@@H]4CCC[C@H](c5ncccc5CCCNC(=O)OC(C)(C)C)N4C)c(C)c3)cc2CCCN)N1C
InChIInChI=1S/C48H68N8O2/c1-32-15-12-24-50-43(32)39-19-9-22-42(55(39)7)46-37(16-11-23-49)29-38(31-54-46)33(2)27-35-28-34(3)44(53-30-35)40-20-10-21-41(56(40)8)45-36(17-13-25-51-45)18-14-26-52-47(57)58-48(4,5)6/h12-13,15,17,24-25,28-31,33,39-42H,9-11,14,16,18-23,26-27,49H2,1-8H3,(H,52,57)/t33-,39-,40-,41+,42+/m0/s1
InChIKeyIJCFVJPSQJDXJS-VZHJALOCSA-N
MW789.13 g/mol
LogP9.37
Rot. Bonds14

About tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate

tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate (PubChem CID 155749387) has the molecular formula C48H68N8O2 and a molecular weight of 789.13 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate
PubChem CID155749387
Molecular FormulaC48H68N8O2
Molecular Weight789.13 g/mol
Exact Mass788.55
IUPAC Nametert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2ncc([C@@H](C)Cc3cnc([C@@H]4CCC[C@H](c5ncccc5CCCNC(=O)OC(C)(C)C)N4C)c(C)c3)cc2CCCN)N1C
InChIInChI=1S/C48H68N8O2/c1-32-15-12-24-50-43(32)39-19-9-22-42(55(39)7)46-37(16-11-23-49)29-38(31-54-46)33(2)27-35-28-34(3)44(53-30-35)40-20-10-21-41(56(40)8)45-36(17-13-25-51-45)18-14-26-52-47(57)58-48(4,5)6/h12-13,15,17,24-25,28-31,33,39-42H,9-11,14,16,18-23,26-27,49H2,1-8H3,(H,52,57)/t33-,39-,40-,41+,42+/m0/s1
InChIKeyIJCFVJPSQJDXJS-VZHJALOCSA-N
XLogP9.37
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.13
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N,N-bis(pyridin-2-ylmethyl)-1-[6-[5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-3-pyridinyl]methanamine
CID 155533877
N,N-bis(pyridin-2-ylmethyl)-1-[2-[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-2-pyridinyl]-4-pyridinyl]methanamine
CID 155568146
Tert-butyl 4-[(5-fluoro-2-pyridinyl)-(pyridin-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 58793939
4-({3-[1-(4-Fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272145
4-((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272166
tert-butyl (2R,6S)-4-fluoro-2,6-bis(3-methyl-2-pyridinyl)piperidine-1-carboxylate
CID 67420335
Tert-butyl 1-(6-fluoro-3,4-di(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67595333
Tert-butyl 1-(6-fluoro-4-(3-methylpyridin-2-yl)-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67599683
tert-butyl N-[2-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 69673146
tert-butyl N-[2-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate
CID 69676433
tert-butyl N-[(1S)-1-[5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]carbamate
CID 90451682
tert-butyl N-[(1S)-1-[5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]ethyl]carbamate
CID 90451683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate (CID 155749387) is tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate is Cc1cccnc1[C@@H]1CCC[C@H](c2ncc([C@@H](C)Cc3cnc([C@@H]4CCC[C@H](c5ncccc5CCCNC(=O)OC(C)(C)C)N4C)c(C)c3)cc2CCCN)N1C.
What is the InChIKey of tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate?
The InChIKey is IJCFVJPSQJDXJS-VZHJALOCSA-N. The full InChI is InChI=1S/C48H68N8O2/c1-32-15-12-24-50-43(32)39-19-9-22-42(55(39)7)46-37(16-11-23-49)29-38(31-54-46)33(2)27-35-28-34(3)44(53-30-35)40-20-10-21-41(56(40)8)45-36(17-13-25-51-45)18-14-26-52-47(57)58-48(4,5)6/h12-13,15,17,24-25,28-31,33,39-42H,9-11,14,16,18-23,26-27,49H2,1-8H3,(H,52,57)/t33-,39-,40-,41+,42+/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate?
tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate has a molecular weight of 789.13 g/mol, XLogP of 9.37, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(2R,6S)-6-[5-[(2S)-2-[5-(3-aminopropyl)-6-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-pyridinyl]propyl]-3-methyl-2-pyridinyl]-1-methylpiperidin-2-yl]-3-pyridinyl]propyl]carbamate is sourced from PubChem (CID 155749387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).