tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate

C36H46N4O3 — CID 140840609

IUPACtert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
SMILESCNC1CCC(C(C)C(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C36H46N4O3/c1-24(25-14-18-29(37-5)19-15-25)33(41)39-30-22-31(26-10-7-6-8-11-26)32(38-23-30)27-12-16-28(17-13-27)36(20-9-21-36)40-34(42)43-35(2,3)4/h6-8,10-13,16-17,22-25,29,37H,9,14-15,18-21H2,1-5H3,(H,39,41)(H,40,42)
InChIKeyNISZJTCOQKOHKT-UHFFFAOYSA-N
MW582.79 g/mol
LogP7.67
Rot. Bonds8

About tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate (PubChem CID 140840609) has the molecular formula C36H46N4O3 and a molecular weight of 582.79 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
PubChem CID140840609
Molecular FormulaC36H46N4O3
Molecular Weight582.79 g/mol
Exact Mass582.36
IUPAC Nametert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
SMILESCNC1CCC(C(C)C(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C36H46N4O3/c1-24(25-14-18-29(37-5)19-15-25)33(41)39-30-22-31(26-10-7-6-8-11-26)32(38-23-30)27-12-16-28(17-13-27)36(20-9-21-36)40-34(42)43-35(2,3)4/h6-8,10-13,16-17,22-25,29,37H,9,14-15,18-21H2,1-5H3,(H,39,41)(H,40,42)
InChIKeyNISZJTCOQKOHKT-UHFFFAOYSA-N
XLogP7.67
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate with MolForge

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Related Compounds

[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
CID 134208423
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
methyl N-[4-[2-[[6-[4-[3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-propan-2-ylcarbamate
CID 141491024
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117
[4-[2-[[6-[4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438748
tert-butyl N-[1-[4-(1-cyclobutyl-2-oxo-7-phenylpyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86683592
methyl N-benzyl-N-[4-[2-[[6-[4-[3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 140840561
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840622
tert-butyl N-[1-[4-(3-methyl-2-oxo-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-6-yl)phenyl]cyclobutyl]carbamate
CID 67255234
tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
CID 66715998

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate (CID 140840609) is tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate is CNC1CCC(C(C)C(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate?
The InChIKey is NISZJTCOQKOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O3/c1-24(25-14-18-29(37-5)19-15-25)33(41)39-30-22-31(26-10-7-6-8-11-26)32(38-23-30)27-12-16-28(17-13-27)36(20-9-21-36)40-34(42)43-35(2,3)4/h6-8,10-13,16-17,22-25,29,37H,9,14-15,18-21H2,1-5H3,(H,39,41)(H,40,42).
What are the key properties of tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate has a molecular weight of 582.79 g/mol, XLogP of 7.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 140840609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).