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

C46H51F2N9O6 — CID 58449412

About methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58449412) has the molecular formula C46H51F2N9O6 and a molecular weight of 863.97 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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 Name: methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 58449412
• Molecular Formula: C46H51F2N9O6
• Molecular Weight: 863.97 g/mol
• Exact Mass: 863.39
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(N3CCC(c4cnc([C@@H]5CCCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)CC3)c(F)c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C46H51F2N9O6/c1-62-45(60)53-38(29-12-5-3-6-13-29)43(58)56-20-10-9-16-36(56)41-49-26-34(51-41)28-18-22-55(23-19-28)40-32(47)24-31(25-33(40)48)35-27-50-42(52-35)37-17-11-21-57(37)44(59)39(54-46(61)63-2)30-14-7-4-8-15-30/h3-8,12-15,24-28,36-39H,9-11,16-23H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,38+,39+/m0/s1
• InChIKey: IMERBJYEFIOQKU-IZSXRKQISA-N
• XLogP: 7.37
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.97
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58449412) is methyl N-[(1R)-2-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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]5CCCCN5C(=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-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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 IMERBJYEFIOQKU-IZSXRKQISA-N. The full InChI is InChI=1S/C46H51F2N9O6/c1-62-45(60)53-38(29-12-5-3-6-13-29)43(58)56-20-10-9-16-36(56)41-49-26-34(51-41)28-18-22-55(23-19-28)40-32(47)24-31(25-33(40)48)35-27-50-42(52-35)37-17-11-21-57(37)44(59)39(54-46(61)63-2)30-14-7-4-8-15-30/h3-8,12-15,24-28,36-39H,9-11,16-23H2,1-2H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,38+,39+/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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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 863.97 g/mol, XLogP of 7.37, 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-[3,5-difluoro-4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-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 58449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).