benzyl N-[3-[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]-2-fluorophenyl]carbamate

C50H54ClF2N5O6 — CID 176882283

IUPACbenzyl N-[3-[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]-2-fluorophenyl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC(=O)OCc4ccccc4)c3F)CC2)CC1
InChIInChI=1S/C50H54ClF2N5O6/c1-2-62-45-18-10-16-43(52)42(45)32-57-27-29-58(30-28-57)48(59)47(55-50(61)64-34-36-13-7-4-8-14-36)37-21-24-56(25-22-37)26-23-38-31-39(51)19-20-40(38)41-15-9-17-44(46(41)53)54-49(60)63-33-35-11-5-3-6-12-35/h3-20,31,37,47H,2,21-30,32-34H2,1H3,(H,54,60)(H,55,61)/t47-/m1/s1
InChIKeyDUQZSUUXQGGTFM-QZNUWAOFSA-N
MW894.46 g/mol
LogP9.33
Rot. Bonds16

About benzyl N-[3-[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]-2-fluorophenyl]carbamate

benzyl N-[3-[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]-2-fluorophenyl]carbamate (PubChem CID 176882283) has the molecular formula C50H54ClF2N5O6 and a molecular weight of 894.46 g/mol. Its IUPAC name is benzyl N-[3-[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]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[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]-2-fluorophenyl]carbamate
PubChem CID176882283
Molecular FormulaC50H54ClF2N5O6
Molecular Weight894.46 g/mol
Exact Mass893.37
IUPAC Namebenzyl N-[3-[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]-2-fluorophenyl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC(=O)OCc4ccccc4)c3F)CC2)CC1
InChIInChI=1S/C50H54ClF2N5O6/c1-2-62-45-18-10-16-43(52)42(45)32-57-27-29-58(30-28-57)48(59)47(55-50(61)64-34-36-13-7-4-8-14-36)37-21-24-56(25-22-37)26-23-38-31-39(51)19-20-40(38)41-15-9-17-44(46(41)53)54-49(60)63-33-35-11-5-3-6-12-35/h3-20,31,37,47H,2,21-30,32-34H2,1H3,(H,54,60)(H,55,61)/t47-/m1/s1
InChIKeyDUQZSUUXQGGTFM-QZNUWAOFSA-N
XLogP9.33
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.46
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3-[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]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[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]-2-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[3-[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]-2-fluorophenyl]carbamate (CID 176882283) is benzyl N-[3-[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]-2-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[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]-2-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[3-[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]-2-fluorophenyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccc(NC(=O)OCc4ccccc4)c3F)CC2)CC1.
What is the InChIKey of benzyl N-[3-[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]-2-fluorophenyl]carbamate?
The InChIKey is DUQZSUUXQGGTFM-QZNUWAOFSA-N. The full InChI is InChI=1S/C50H54ClF2N5O6/c1-2-62-45-18-10-16-43(52)42(45)32-57-27-29-58(30-28-57)48(59)47(55-50(61)64-34-36-13-7-4-8-14-36)37-21-24-56(25-22-37)26-23-38-31-39(51)19-20-40(38)41-15-9-17-44(46(41)53)54-49(60)63-33-35-11-5-3-6-12-35/h3-20,31,37,47H,2,21-30,32-34H2,1H3,(H,54,60)(H,55,61)/t47-/m1/s1.
What are the key properties of benzyl N-[3-[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]-2-fluorophenyl]carbamate?
benzyl N-[3-[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]-2-fluorophenyl]carbamate has a molecular weight of 894.46 g/mol, XLogP of 9.33, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[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]-2-fluorophenyl]carbamate is sourced from PubChem (CID 176882283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).