methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C52H60F4N8O6 — CID 52950320

IUPACmethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C52H60F4N8O6/c1-29-5-15-41(63(29)47(65)43(61-49(67)69-3)33-17-21-51(53,54)22-18-33)45-57-27-39(59-45)32-9-7-31(8-10-32)35-11-12-37-26-38(14-13-36(37)25-35)40-28-58-46(60-40)42-16-6-30(2)64(42)48(66)44(62-50(68)70-4)34-19-23-52(55,56)24-20-34/h7-14,25-30,33-34,41-44H,5-6,15-24H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t29-,30-,41-,42-,43-,44-/m0/s1
InChIKeyJZCUIFPFBNXXET-KXXKTLHLSA-N
MW969.09 g/mol
LogP10.49
Rot. Bonds11

About methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 52950320) has the molecular formula C52H60F4N8O6 and a molecular weight of 969.09 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID52950320
Molecular FormulaC52H60F4N8O6
Molecular Weight969.09 g/mol
Exact Mass968.46
IUPAC Namemethyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C52H60F4N8O6/c1-29-5-15-41(63(29)47(65)43(61-49(67)69-3)33-17-21-51(53,54)22-18-33)45-57-27-39(59-45)32-9-7-31(8-10-32)35-11-12-37-26-38(14-13-36(37)25-35)40-28-58-46(60-40)42-16-6-30(2)64(42)48(66)44(62-50(68)70-4)34-19-23-52(55,56)24-20-34/h7-14,25-30,33-34,41-44H,5-6,15-24H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t29-,30-,41-,42-,43-,44-/m0/s1
InChIKeyJZCUIFPFBNXXET-KXXKTLHLSA-N
XLogP10.49
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.09
LogP ≤ 510.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 52950320) is methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCC(F)(F)CC6)[nH]5)ccc4c3)cc2)[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is JZCUIFPFBNXXET-KXXKTLHLSA-N. The full InChI is InChI=1S/C52H60F4N8O6/c1-29-5-15-41(63(29)47(65)43(61-49(67)69-3)33-17-21-51(53,54)22-18-33)45-57-27-39(59-45)32-9-7-31(8-10-32)35-11-12-37-26-38(14-13-36(37)25-35)40-28-58-46(60-40)42-16-6-30(2)64(42)48(66)44(62-50(68)70-4)34-19-23-52(55,56)24-20-34/h7-14,25-30,33-34,41-44H,5-6,15-24H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t29-,30-,41-,42-,43-,44-/m0/s1.
What are the key properties of methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 969.09 g/mol, XLogP of 10.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[(2S,5S)-2-[5-[4-[6-[2-[(2S,5S)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 52950320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).