methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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

C45H49F2N9O6 — CID 58449853

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C45H49F2N9O6/c1-61-44(59)52-37(28-11-5-3-6-12-28)42(57)55-19-9-15-35(55)40-48-25-33(50-40)27-17-21-54(22-18-27)39-31(46)23-30(24-32(39)47)34-26-49-41(51-34)36-16-10-20-56(36)43(58)38(53-45(60)62-2)29-13-7-4-8-14-29/h3-8,11-14,23-27,35-38H,9-10,15-22H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+/m0/s1
InChIKeyXHCLLHCAPQNJIA-CDBYGCFJSA-N
MW849.94 g/mol
LogP6.98
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 58449853) has the molecular formula C45H49F2N9O6 and a molecular weight of 849.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 CID58449853
Molecular FormulaC45H49F2N9O6
Molecular Weight849.94 g/mol
Exact Mass849.38
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C45H49F2N9O6/c1-61-44(59)52-37(28-11-5-3-6-12-28)42(57)55-19-9-15-35(55)40-48-25-33(50-40)27-17-21-54(22-18-27)39-31(46)23-30(24-32(39)47)34-26-49-41(51-34)36-16-10-20-56(36)43(58)38(53-45(60)62-2)29-13-7-4-8-14-29/h3-8,11-14,23-27,35-38H,9-10,15-22H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+/m0/s1
InChIKeyXHCLLHCAPQNJIA-CDBYGCFJSA-N
XLogP6.98
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.94
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 58449853) is methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 XHCLLHCAPQNJIA-CDBYGCFJSA-N. The full InChI is InChI=1S/C45H49F2N9O6/c1-61-44(59)52-37(28-11-5-3-6-12-28)42(57)55-19-9-15-35(55)40-48-25-33(50-40)27-17-21-54(22-18-27)39-31(46)23-30(24-32(39)47)34-26-49-41(51-34)36-16-10-20-56(36)43(58)38(53-45(60)62-2)29-13-7-4-8-14-29/h3-8,11-14,23-27,35-38H,9-10,15-22H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)(H,53,60)/t35-,36-,37+,38+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 849.94 g/mol, XLogP of 6.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[1-[2,6-difluoro-4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-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 58449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).