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

C45H49F2N9O7 — CID 58449436

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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]5COCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C45H49F2N9O7/c1-61-44(59)52-37(28-10-5-3-6-11-28)42(57)55-17-9-14-35(55)40-48-25-34(51-40)30-22-31(46)39(32(47)23-30)54-18-15-27(16-19-54)33-24-49-41(50-33)36-26-63-21-20-56(36)43(58)38(53-45(60)62-2)29-12-7-4-8-13-29/h3-8,10-13,22-25,27,35-38H,9,14-21,26H2,1-2H3,(H,48,51)(H,49,50)(H,52,59)(H,53,60)/t35-,36-,37+,38+/m0/s1
InChIKeyFGZHNJDGXPZYIL-CDBYGCFJSA-N
MW865.94 g/mol
LogP6.22
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58449436) has the molecular formula C45H49F2N9O7 and a molecular weight of 865.94 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID58449436
Molecular FormulaC45H49F2N9O7
Molecular Weight865.94 g/mol
Exact Mass865.37
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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]5COCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
InChIInChI=1S/C45H49F2N9O7/c1-61-44(59)52-37(28-10-5-3-6-11-28)42(57)55-17-9-14-35(55)40-48-25-34(51-40)30-22-31(46)39(32(47)23-30)54-18-15-27(16-19-54)33-24-49-41(50-33)36-26-63-21-20-56(36)43(58)38(53-45(60)62-2)29-12-7-4-8-13-29/h3-8,10-13,22-25,27,35-38H,9,14-21,26H2,1-2H3,(H,48,51)(H,49,50)(H,52,59)(H,53,60)/t35-,36-,37+,38+/m0/s1
InChIKeyFGZHNJDGXPZYIL-CDBYGCFJSA-N
XLogP6.22
TPSA187.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.94
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58449436) is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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]5COCCN5C(=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-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FGZHNJDGXPZYIL-CDBYGCFJSA-N. The full InChI is InChI=1S/C45H49F2N9O7/c1-61-44(59)52-37(28-10-5-3-6-11-28)42(57)55-17-9-14-35(55)40-48-25-34(51-40)30-22-31(46)39(32(47)23-30)54-18-15-27(16-19-54)33-24-49-41(50-33)36-26-63-21-20-56(36)43(58)38(53-45(60)62-2)29-12-7-4-8-13-29/h3-8,10-13,22-25,27,35-38H,9,14-21,26H2,1-2H3,(H,48,51)(H,49,50)(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-[3,5-difluoro-4-[4-[2-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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 865.94 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(3R)-4-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]morpholin-3-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 58449436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).