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

C44H52N4O6 — CID 140840561

IUPACmethyl 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
SMILESCOC(=O)N(Cc1ccccc1)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C44H52N4O6/c1-42(2,3)54-40(50)47-44(28-43(4,52)29-44)34-20-18-33(19-21-34)39-37(32-14-10-7-11-15-32)25-35(26-45-39)46-38(49)24-30-16-22-36(23-17-30)48(41(51)53-5)27-31-12-8-6-9-13-31/h6-15,18-21,25-26,30,36,52H,16-17,22-24,27-29H2,1-5H3,(H,46,49)(H,47,50)
InChIKeyKYZSWDFMGAIFRD-UHFFFAOYSA-N
MW732.92 g/mol
LogP8.84
Rot. Bonds10

About 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

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 (PubChem CID 140840561) has the molecular formula C44H52N4O6 and a molecular weight of 732.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID140840561
Molecular FormulaC44H52N4O6
Molecular Weight732.92 g/mol
Exact Mass732.39
IUPAC Namemethyl 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
SMILESCOC(=O)N(Cc1ccccc1)C1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(C)(O)C4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C44H52N4O6/c1-42(2,3)54-40(50)47-44(28-43(4,52)29-44)34-20-18-33(19-21-34)39-37(32-14-10-7-11-15-32)25-35(26-45-39)46-38(49)24-30-16-22-36(23-17-30)48(41(51)53-5)27-31-12-8-6-9-13-31/h6-15,18-21,25-26,30,36,52H,16-17,22-24,27-29H2,1-5H3,(H,46,49)(H,47,50)
InChIKeyKYZSWDFMGAIFRD-UHFFFAOYSA-N
XLogP8.84
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
[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-[1-[4-[6-[[2-[4-(2,3-dimethylbutanoylamino)cyclohexyl]acetyl]amino]-4-phenylpyridazin-3-yl]phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 141491036
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-[2-[4-[5-[[2-[4-[acetyl(methyl)amino]cyclohexyl]acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]propan-2-yl]carbamate
CID 140840656
[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438771
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
CID 121439141
[4-[2-[[6-[4-(1-amino-3-fluorocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
CID 121438743
tert-butyl N-[1-[4-[5-[[2-(4-morpholin-4-ylcyclohexyl)acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamate
CID 140840622
[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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N(Cc1ccccc1)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-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?
The InChIKey is KYZSWDFMGAIFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O6/c1-42(2,3)54-40(50)47-44(28-43(4,52)29-44)34-20-18-33(19-21-34)39-37(32-14-10-7-11-15-32)25-35(26-45-39)46-38(49)24-30-16-22-36(23-17-30)48(41(51)53-5)27-31-12-8-6-9-13-31/h6-15,18-21,25-26,30,36,52H,16-17,22-24,27-29H2,1-5H3,(H,46,49)(H,47,50).
What are the key properties of 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?
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 has a molecular weight of 732.92 g/mol, XLogP of 8.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).