methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H41F2N7O4 — CID 59611154

IUPACmethyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H41F2N7O4/c1-21(2)33(46-38(49)50-3)36(48)47-20-28(51-37(39)40)17-32(47)35-43-18-30(45-35)23-8-6-22(7-9-23)24-10-11-26-16-27(13-12-25(26)15-24)31-19-42-34(44-31)29-5-4-14-41-29/h6-13,15-16,18-19,21,28-29,32-33,37,41H,4-5,14,17,20H2,1-3H3,(H,42,44)(H,43,45)(H,46,49)/t28-,29-,32-,33-/m0/s1
InChIKeyYPVSAFBNZOMBBN-IKFSTVPESA-N
MW697.79 g/mol
LogP6.97
Rot. Bonds10

About methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59611154) has the molecular formula C38H41F2N7O4 and a molecular weight of 697.79 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59611154
Molecular FormulaC38H41F2N7O4
Molecular Weight697.79 g/mol
Exact Mass697.32
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H41F2N7O4/c1-21(2)33(46-38(49)50-3)36(48)47-20-28(51-37(39)40)17-32(47)35-43-18-30(45-35)23-8-6-22(7-9-23)24-10-11-26-16-27(13-12-25(26)15-24)31-19-42-34(44-31)29-5-4-14-41-29/h6-13,15-16,18-19,21,28-29,32-33,37,41H,4-5,14,17,20H2,1-3H3,(H,42,44)(H,43,45)(H,46,49)/t28-,29-,32-,33-/m0/s1
InChIKeyYPVSAFBNZOMBBN-IKFSTVPESA-N
XLogP6.97
TPSA137.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.79
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59611154) is methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YPVSAFBNZOMBBN-IKFSTVPESA-N. The full InChI is InChI=1S/C38H41F2N7O4/c1-21(2)33(46-38(49)50-3)36(48)47-20-28(51-37(39)40)17-32(47)35-43-18-30(45-35)23-8-6-22(7-9-23)24-10-11-26-16-27(13-12-25(26)15-24)31-19-42-34(44-31)29-5-4-14-41-29/h6-13,15-16,18-19,21,28-29,32-33,37,41H,4-5,14,17,20H2,1-3H3,(H,42,44)(H,43,45)(H,46,49)/t28-,29-,32-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 697.79 g/mol, XLogP of 6.97, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4S)-4-(difluoromethoxy)-2-[5-[4-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59611154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).