tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C42H54ClFN4O7 — CID 172604103

IUPACtert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(-c3c(C(N)=O)ccc(OCCOC4CNC4)c3F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H54ClFN4O7/c1-41(2,3)54-39(50)47-28-13-15-29(16-14-28)48(40(51)55-42(4,5)6)25-33(26-10-8-7-9-11-26)27-12-18-34(43)32(22-27)36-31(38(45)49)17-19-35(37(36)44)53-21-20-52-30-23-46-24-30/h7-12,17-19,22,28-30,33,46H,13-16,20-21,23-25H2,1-6H3,(H2,45,49)(H,47,50)
InChIKeyIHIFZEUBLFUVSO-UHFFFAOYSA-N
MW781.37 g/mol
LogP7.82
Rot. Bonds13

About tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 172604103) has the molecular formula C42H54ClFN4O7 and a molecular weight of 781.37 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
PubChem CID172604103
Molecular FormulaC42H54ClFN4O7
Molecular Weight781.37 g/mol
Exact Mass780.37
IUPAC Nametert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(-c3c(C(N)=O)ccc(OCCOC4CNC4)c3F)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H54ClFN4O7/c1-41(2,3)54-39(50)47-28-13-15-29(16-14-28)48(40(51)55-42(4,5)6)25-33(26-10-8-7-9-11-26)27-12-18-34(43)32(22-27)36-31(38(45)49)17-19-35(37(36)44)53-21-20-52-30-23-46-24-30/h7-12,17-19,22,28-30,33,46H,13-16,20-21,23-25H2,1-6H3,(H2,45,49)(H,47,50)
InChIKeyIHIFZEUBLFUVSO-UHFFFAOYSA-N
XLogP7.82
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.37
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-(3-bromo-4-chlorophenyl)-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 172604228
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile;tert-butyl N-cyclohexylcarbamate
CID 172604168
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
2-[2-chloro-5-[2-[[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexyl]amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172605202
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[[(2S,3S)-4-[6-carbamoyl-2-fluoro-3-[(2S)-2-hydroxypropoxy]phenyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-(4-hydroxy-4-methylcyclohexyl)carbamate
CID 156855604
tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 142579610
methyl N-[1-[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068366
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860402
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
2-[2-chloro-5-[1-cyclohexa-1,5-dien-3-yn-1-yl-2-[(2-hydroxy-2-methylpropyl)amino]ethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 172605040
2-[9H-fluoren-9-ylmethoxycarbonyl-[[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]methyl]amino]acetic acid
CID 177339905

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 172604103) is tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(N(CC(c2ccccc2)c2ccc(Cl)c(-c3c(C(N)=O)ccc(OCCOC4CNC4)c3F)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
The InChIKey is IHIFZEUBLFUVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54ClFN4O7/c1-41(2,3)54-39(50)47-28-13-15-29(16-14-28)48(40(51)55-42(4,5)6)25-33(26-10-8-7-9-11-26)27-12-18-34(43)32(22-27)36-31(38(45)49)17-19-35(37(36)44)53-21-20-52-30-23-46-24-30/h7-12,17-19,22,28-30,33,46H,13-16,20-21,23-25H2,1-6H3,(H2,45,49)(H,47,50).
What are the key properties of tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?
tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 781.37 g/mol, XLogP of 7.82, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[2-(azetidin-3-yloxy)ethoxy]-6-carbamoyl-2-fluorophenyl]-4-chlorophenyl]-2-phenylethyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 172604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).