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

C40H52N4O6 — CID 141491024

IUPACmethyl 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
SMILESCOC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C40H52N4O6/c1-26(2)44(37(47)49-7)32-19-13-27(14-20-32)21-34(45)42-31-22-33(28-11-9-8-10-12-28)35(41-23-31)29-15-17-30(18-16-29)40(24-39(6,48)25-40)43-36(46)50-38(3,4)5/h8-12,15-18,22-23,26-27,32,48H,13-14,19-21,24-25H2,1-7H3,(H,42,45)(H,43,46)
InChIKeyUZCLCPBATQZRKJ-UHFFFAOYSA-N
MW684.88 g/mol
LogP8.04
Rot. Bonds9

About 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

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 (PubChem CID 141491024) has the molecular formula C40H52N4O6 and a molecular weight of 684.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID141491024
Molecular FormulaC40H52N4O6
Molecular Weight684.88 g/mol
Exact Mass684.39
IUPAC Namemethyl 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
SMILESCOC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C40H52N4O6/c1-26(2)44(37(47)49-7)32-19-13-27(14-20-32)21-34(45)42-31-22-33(28-11-9-8-10-12-28)35(41-23-31)29-15-17-30(18-16-29)40(24-39(6,48)25-40)43-36(46)50-38(3,4)5/h8-12,15-18,22-23,26-27,32,48H,13-14,19-21,24-25H2,1-7H3,(H,42,45)(H,43,46)
InChIKeyUZCLCPBATQZRKJ-UHFFFAOYSA-N
XLogP8.04
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
[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-[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
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
[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
tert-butyl N-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
CID 140840656
tert-butyl N-[1-[4-[5-[2-[4-(methylamino)cyclohexyl]propanoylamino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840609
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438771
tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840622
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N(C(C)C)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is UZCLCPBATQZRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O6/c1-26(2)44(37(47)49-7)32-19-13-27(14-20-32)21-34(45)42-31-22-33(28-11-9-8-10-12-28)35(41-23-31)29-15-17-30(18-16-29)40(24-39(6,48)25-40)43-36(46)50-38(3,4)5/h8-12,15-18,22-23,26-27,32,48H,13-14,19-21,24-25H2,1-7H3,(H,42,45)(H,43,46).
What are the key properties of 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?
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 has a molecular weight of 684.88 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141491024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).