methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H54F2N10O6 — CID 76789000

IUPACmethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-15-39(60)44-52-29-37(54-44)33-26-34(49)42(35(50)27-33)57-20-16-30(17-21-57)36-28-51-43(53-36)38-14-8-18-59(38)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)
InChIKeyWZBHXQMJYPNELR-UHFFFAOYSA-N
MW905.02 g/mol
LogP6.67
Rot. Bonds11

About methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 76789000) has the molecular formula C48H54F2N10O6 and a molecular weight of 905.02 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID76789000
Molecular FormulaC48H54F2N10O6
Molecular Weight905.02 g/mol
Exact Mass904.42
IUPAC Namemethyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-15-39(60)44-52-29-37(54-44)33-26-34(49)42(35(50)27-33)57-20-16-30(17-21-57)36-28-51-43(53-36)38-14-8-18-59(38)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)
InChIKeyWZBHXQMJYPNELR-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-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 76789000) is methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2cc(F)c(N3CCC(c4cnc(C5CCCN5C(=O)C(NC(=O)N5CCOCC5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is WZBHXQMJYPNELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N10O6/c1-65-48(64)56-41(32-12-6-3-7-13-32)46(62)60-19-9-15-39(60)44-52-29-37(54-44)33-26-34(49)42(35(50)27-33)57-20-16-30(17-21-57)36-28-51-43(53-36)38-14-8-18-59(38)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-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[2-[2-[5-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 76789000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).