tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

C40H53N5O5 — CID 141491036

IUPACtert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC(C)C(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C40H53N5O5/c1-25(2)26(3)36(47)41-31-19-13-27(14-20-31)21-34(46)42-33-22-32(28-11-9-8-10-12-28)35(45-44-33)29-15-17-30(18-16-29)40(23-39(7,49)24-40)43-37(48)50-38(4,5)6/h8-12,15-18,22,25-27,31,49H,13-14,19-21,23-24H2,1-7H3,(H,41,47)(H,43,48)(H,42,44,46)
InChIKeyUGEHGRLWDWKUDU-UHFFFAOYSA-N
MW683.89 g/mol
LogP7.37
Rot. Bonds10

About tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate

tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate (PubChem CID 141491036) has the molecular formula C40H53N5O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
PubChem CID141491036
Molecular FormulaC40H53N5O5
Molecular Weight683.89 g/mol
Exact Mass683.40
IUPAC Nametert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
SMILESCC(C)C(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)nn2)CC1
InChIInChI=1S/C40H53N5O5/c1-25(2)26(3)36(47)41-31-19-13-27(14-20-31)21-34(46)42-33-22-32(28-11-9-8-10-12-28)35(45-44-33)29-15-17-30(18-16-29)40(23-39(7,49)24-40)43-37(48)50-38(4,5)6/h8-12,15-18,22,25-27,31,49H,13-14,19-21,23-24H2,1-7H3,(H,41,47)(H,43,48)(H,42,44,46)
InChIKeyUGEHGRLWDWKUDU-UHFFFAOYSA-N
XLogP7.37
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]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-[3-hydroxy-3-methyl-1-[4-[6-[[2-[4-(2-methylpropanoylamino)cyclohexyl]acetyl]amino]-4-phenyl-3-pyridinyl]phenyl]cyclobutyl]carbamate
CID 141491009
[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
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
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
propan-2-yl N-[4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylcarbamate
CID 140840524
2-[4-[acetyl(propan-2-yl)amino]cyclohexyl]-N-[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 121439058
4-[2-[[6-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]-N,N-dimethylcyclohexane-1-carboxamide
CID 121439030
[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
2-[4-[acetyl(methyl)amino]cyclohexyl]-N-[6-[4-(1-methylcyclopropyl)phenyl]-5-phenylpyridazin-3-yl]acetamide
CID 134222666
tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate
CID 141491058
tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is CC(C)C(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)nn2)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
The InChIKey is UGEHGRLWDWKUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N5O5/c1-25(2)26(3)36(47)41-31-19-13-27(14-20-31)21-34(46)42-33-22-32(28-11-9-8-10-12-28)35(45-44-33)29-15-17-30(18-16-29)40(23-39(7,49)24-40)43-37(48)50-38(4,5)6/h8-12,15-18,22,25-27,31,49H,13-14,19-21,23-24H2,1-7H3,(H,41,47)(H,43,48)(H,42,44,46).
What are the key properties of tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate?
tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate has a molecular weight of 683.89 g/mol, XLogP of 7.37, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 141491036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).