tert-butyl 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

C48H55F2N9O6 — CID 58449470

IUPACtert-butyl 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(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H55F2N9O6/c1-48(2,3)65-47(63)56-40(31-15-9-6-10-16-31)45(61)59-22-11-17-37(59)42-51-27-35(53-42)29-19-23-57(24-20-29)41-33(49)25-32(26-34(41)50)36-28-52-43(54-36)38-18-12-21-58(38)44(60)39(55-46(62)64-4)30-13-7-5-8-14-30/h5-10,13-16,25-29,37-40H,11-12,17-24H2,1-4H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t37-,38-,39+,40+/m0/s1
InChIKeyISZGTVPPCXESSE-JPYDVTDNSA-N
MW892.02 g/mol
LogP8.15
Rot. Bonds11

About tert-butyl 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

tert-butyl 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 58449470) has the molecular formula C48H55F2N9O6 and a molecular weight of 892.02 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl 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 CID58449470
Molecular FormulaC48H55F2N9O6
Molecular Weight892.02 g/mol
Exact Mass891.42
IUPAC Nametert-butyl 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(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H55F2N9O6/c1-48(2,3)65-47(63)56-40(31-15-9-6-10-16-31)45(61)59-22-11-17-37(59)42-51-27-35(53-42)29-19-23-57(24-20-29)41-33(49)25-32(26-34(41)50)36-28-52-43(54-36)38-18-12-21-58(38)44(60)39(55-46(62)64-4)30-13-7-5-8-14-30/h5-10,13-16,25-29,37-40H,11-12,17-24H2,1-4H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t37-,38-,39+,40+/m0/s1
InChIKeyISZGTVPPCXESSE-JPYDVTDNSA-N
XLogP8.15
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.02
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl 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 tert-butyl 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 tert-butyl 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 58449470) is tert-butyl 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 tert-butyl 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 tert-butyl 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(C)(C)C)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of tert-butyl 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 ISZGTVPPCXESSE-JPYDVTDNSA-N. The full InChI is InChI=1S/C48H55F2N9O6/c1-48(2,3)65-47(63)56-40(31-15-9-6-10-16-31)45(61)59-22-11-17-37(59)42-51-27-35(53-42)29-19-23-57(24-20-29)41-33(49)25-32(26-34(41)50)36-28-52-43(54-36)38-18-12-21-58(38)44(60)39(55-46(62)64-4)30-13-7-5-8-14-30/h5-10,13-16,25-29,37-40H,11-12,17-24H2,1-4H3,(H,51,53)(H,52,54)(H,55,62)(H,56,63)/t37-,38-,39+,40+/m0/s1.
What are the key properties of tert-butyl 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?
tert-butyl 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 892.02 g/mol, XLogP of 8.15, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 58449470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).