tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate

C39H50N4O5 — CID 141491009

IUPACtert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate
SMILESCC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C39H50N4O5/c1-25(2)35(45)41-30-18-12-26(13-19-30)20-34(44)42-33-21-31(27-10-8-7-9-11-27)32(22-40-33)28-14-16-29(17-15-28)39(23-38(6,47)24-39)43-36(46)48-37(3,4)5/h7-11,14-17,21-22,25-26,30,47H,12-13,18-20,23-24H2,1-6H3,(H,41,45)(H,43,46)(H,40,42,44)
InChIKeyCZYYHRPUCDWPOQ-UHFFFAOYSA-N
MW654.85 g/mol
LogP7.34
Rot. Bonds9

About tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate

tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate (PubChem CID 141491009) has the molecular formula C39H50N4O5 and a molecular weight of 654.85 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate
PubChem CID141491009
Molecular FormulaC39H50N4O5
Molecular Weight654.85 g/mol
Exact Mass654.38
IUPAC Nametert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate
SMILESCC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)cn2)CC1
InChIInChI=1S/C39H50N4O5/c1-25(2)35(45)41-30-18-12-26(13-19-30)20-34(44)42-33-21-31(27-10-8-7-9-11-27)32(22-40-33)28-14-16-29(17-15-28)39(23-38(6,47)24-39)43-36(46)48-37(3,4)5/h7-11,14-17,21-22,25-26,30,47H,12-13,18-20,23-24H2,1-6H3,(H,41,45)(H,43,46)(H,40,42,44)
InChIKeyCZYYHRPUCDWPOQ-UHFFFAOYSA-N
XLogP7.34
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]cyclobutyl]carbamate
CID 141491023
tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 141491036
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
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
N-[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
CID 121438772
propan-2-yl N-[4-[2-[[5-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 121449249
[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
[3-hydroxy-3-methyl-1-[4-[4-phenyl-6-[[2-[4-[propanoyl(propan-2-yl)amino]cyclohexyl]acetyl]amino]pyridazin-3-yl]phenyl]cyclobutyl]carbamic acid
CID 121438975
[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-phenyl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121439140
tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840609
N-[4-[2-[[5-[4-(1-aminocyclobutyl)phenyl]-4-thiophen-3-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
CID 121438978
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate (CID 141491009) is tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate is CC(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)cn2)CC1.
What is the InChIKey of tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate?
The InChIKey is CZYYHRPUCDWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O5/c1-25(2)35(45)41-30-18-12-26(13-19-30)20-34(44)42-33-21-31(27-10-8-7-9-11-27)32(22-40-33)28-14-16-29(17-15-28)39(23-38(6,47)24-39)43-36(46)48-37(3,4)5/h7-11,14-17,21-22,25-26,30,47H,12-13,18-20,23-24H2,1-6H3,(H,41,45)(H,43,46)(H,40,42,44).
What are the key properties of tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate has a molecular weight of 654.85 g/mol, XLogP of 7.34, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 141491009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).