methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H54F2N10O6 — CID 76789283

IUPACmethyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-14-38(60)43-51-28-36(53-43)30-16-20-57(21-17-30)42-34(49)26-33(27-35(42)50)37-29-52-44(54-37)39-15-8-18-59(39)45(61)40(31-10-4-2-5-11-31)55-47(63)58-22-24-66-25-23-58/h2-7,10-13,26-30,38-41H,8-9,14-25H2,1H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)
InChIKeySGAPEVJBDOWBJS-UHFFFAOYSA-N
MW905.02 g/mol
LogP6.67
Rot. Bonds11

About methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 76789283) has the molecular formula C48H54F2N10O6 and a molecular weight of 905.02 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID76789283
Molecular FormulaC48H54F2N10O6
Molecular Weight905.02 g/mol
Exact Mass904.42
IUPAC Namemethyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-14-38(60)43-51-28-36(53-43)30-16-20-57(21-17-30)42-34(49)26-33(27-35(42)50)37-29-52-44(54-37)39-15-8-18-59(39)45(61)40(31-10-4-2-5-11-31)55-47(63)58-22-24-66-25-23-58/h2-7,10-13,26-30,38-41H,8-9,14-25H2,1H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64)
InChIKeySGAPEVJBDOWBJS-UHFFFAOYSA-N
XLogP6.67
TPSA181.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.02
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 76789283) is methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(C2CCN(c3c(F)cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)cc3F)CC2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is SGAPEVJBDOWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-14-38(60)43-51-28-36(53-43)30-16-20-57(21-17-30)42-34(49)26-33(27-35(42)50)37-29-52-44(54-37)39-15-8-18-59(39)45(61)40(31-10-4-2-5-11-31)55-47(63)58-22-24-66-25-23-58/h2-7,10-13,26-30,38-41H,8-9,14-25H2,1H3,(H,51,53)(H,52,54)(H,55,63)(H,56,64).
What are the key properties of methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 905.02 g/mol, XLogP of 6.67, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[5-[1-[2,6-difluoro-4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperidin-4-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 76789283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).