tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate

C45H61ClFN7O6 — CID 177236844

IUPACtert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3N3CCN(NC(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C45H61ClFN7O6/c1-5-58-40-13-9-12-38(47)37(40)31-51-22-24-53(25-23-51)42(55)41(48-43(56)59-32-33-10-7-6-8-11-33)34-16-19-50(20-17-34)21-18-35-30-36(46)14-15-39(35)52-26-28-54(29-27-52)49-44(57)60-45(2,3)4/h6-15,30,34,41H,5,16-29,31-32H2,1-4H3,(H,48,56)(H,49,57)/t41-/m1/s1
InChIKeyZIJAFSZIDFNKJG-VQJSHJPSSA-N
MW850.48 g/mol
LogP6.33
Rot. Bonds14

About tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate

tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate (PubChem CID 177236844) has the molecular formula C45H61ClFN7O6 and a molecular weight of 850.48 g/mol. Its IUPAC name is tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate
PubChem CID177236844
Molecular FormulaC45H61ClFN7O6
Molecular Weight850.48 g/mol
Exact Mass849.44
IUPAC Nametert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3N3CCN(NC(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C45H61ClFN7O6/c1-5-58-40-13-9-12-38(47)37(40)31-51-22-24-53(25-23-51)42(55)41(48-43(56)59-32-33-10-7-6-8-11-33)34-16-19-50(20-17-34)21-18-35-30-36(46)14-15-39(35)52-26-28-54(29-27-52)49-44(57)60-45(2,3)4/h6-15,30,34,41H,5,16-29,31-32H2,1-4H3,(H,48,56)(H,49,57)/t41-/m1/s1
InChIKeyZIJAFSZIDFNKJG-VQJSHJPSSA-N
XLogP6.33
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.48
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177236813
benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 170962315
tert-butyl N-[(1R)-1-[1-[2-(2-bromo-5-chlorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177236885
benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(2-fluoro-5-phenylmethoxyphenyl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882382
benzyl N-[(1R)-1-[1-[2-[5-chloro-2-(furan-3-yl)phenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882338
benzyl N-[(1R)-1-[1-(2-cyclohexylethyl)piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882310
benzyl N-[(1R)-1-[1-[2-(2-chloro-6-phenylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 176882446
tert-butyl (2S,4S)-4-azido-2-[[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 177236823
benzyl N-[(1R)-2-[4-[(2-fluoro-6-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxo-1-[1-(2-phenylethyl)piperidin-4-yl]ethyl]carbamate
CID 176882439
benzyl N-[(1R)-1-[1-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethylsulfanyl-4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 177236829
benzyl N-[(1R)-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 170962325
benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate
CID 176882443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate (CID 177236844) is tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3N3CCN(NC(=O)OC(C)(C)C)CC3)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate?
The InChIKey is ZIJAFSZIDFNKJG-VQJSHJPSSA-N. The full InChI is InChI=1S/C45H61ClFN7O6/c1-5-58-40-13-9-12-38(47)37(40)31-51-22-24-53(25-23-51)42(55)41(48-43(56)59-32-33-10-7-6-8-11-33)34-16-19-50(20-17-34)21-18-35-30-36(46)14-15-39(35)52-26-28-54(29-27-52)49-44(57)60-45(2,3)4/h6-15,30,34,41H,5,16-29,31-32H2,1-4H3,(H,48,56)(H,49,57)/t41-/m1/s1.
What are the key properties of tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate?
tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate has a molecular weight of 850.48 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-chloro-2-[2-[4-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidin-1-yl]ethyl]phenyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 177236844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).