methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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

C48H53F2N9O6 — CID 46243956

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H]5CCCO5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H53F2N9O6/c1-64-48(63)56-41(31-13-6-3-7-14-31)47(62)59-21-9-16-38(59)44-52-28-36(54-44)32-25-33(49)42(34(50)26-32)57-22-18-29(19-23-57)35-27-51-43(53-35)37-15-8-20-58(37)46(61)40(30-11-4-2-5-12-30)55-45(60)39-17-10-24-65-39/h2-7,11-14,25-29,37-41H,8-10,15-24H2,1H3,(H,51,53)(H,52,54)(H,55,60)(H,56,63)/t37-,38-,39-,40+,41+/m0/s1
InChIKeyQNWKWMSEASFJGD-ILMLRKPHSA-N
MW890.01 g/mol
LogP6.92
Rot. Bonds12

About methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 46243956) has the molecular formula C48H53F2N9O6 and a molecular weight of 890.01 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 CID46243956
Molecular FormulaC48H53F2N9O6
Molecular Weight890.01 g/mol
Exact Mass889.41
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H]5CCCO5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C48H53F2N9O6/c1-64-48(63)56-41(31-13-6-3-7-14-31)47(62)59-21-9-16-38(59)44-52-28-36(54-44)32-25-33(49)42(34(50)26-32)57-22-18-29(19-23-57)35-27-51-43(53-35)37-15-8-20-58(37)46(61)40(30-11-4-2-5-12-30)55-45(60)39-17-10-24-65-39/h2-7,11-14,25-29,37-41H,8-10,15-24H2,1H3,(H,51,53)(H,52,54)(H,55,60)(H,56,63)/t37-,38-,39-,40+,41+/m0/s1
InChIKeyQNWKWMSEASFJGD-ILMLRKPHSA-N
XLogP6.92
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.01
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 46243956) is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)[C@@H]5CCCO5)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 QNWKWMSEASFJGD-ILMLRKPHSA-N. The full InChI is InChI=1S/C48H53F2N9O6/c1-64-48(63)56-41(31-13-6-3-7-14-31)47(62)59-21-9-16-38(59)44-52-28-36(54-44)32-25-33(49)42(34(50)26-32)57-22-18-29(19-23-57)35-27-51-43(53-35)37-15-8-20-58(37)46(61)40(30-11-4-2-5-12-30)55-45(60)39-17-10-24-65-39/h2-7,11-14,25-29,37-41H,8-10,15-24H2,1H3,(H,51,53)(H,52,54)(H,55,60)(H,56,63)/t37-,38-,39-,40+,41+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 890.01 g/mol, XLogP of 6.92, 12 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-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-[[(2S)-oxolane-2-carbonyl]amino]-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 46243956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).