methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C48H50F2N8O7 — CID 67681910

IUPACmethyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc2-3)[nH]1
InChIInChI=1S/C48H50F2N8O7/c1-63-45(61)53-25-40(59)58-26-47(15-16-47)22-39(58)43-52-24-37(55-43)31-10-12-33-32-11-9-30(20-34(32)48(49,50)35(33)21-31)27-5-7-28(8-6-27)36-23-51-42(54-36)38-4-3-17-57(38)44(60)41(56-46(62)64-2)29-13-18-65-19-14-29/h5-12,20-21,23-24,29,38-39,41H,3-4,13-19,22,25-26H2,1-2H3,(H,51,54)(H,52,55)(H,53,61)(H,56,62)/t38-,39-,41-/m0/s1
InChIKeyUJEUHXWBUWFTPD-IIGFPRLYSA-N
MW888.97 g/mol
LogP7.48
Rot. Bonds10

About methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 67681910) has the molecular formula C48H50F2N8O7 and a molecular weight of 888.97 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID67681910
Molecular FormulaC48H50F2N8O7
Molecular Weight888.97 g/mol
Exact Mass888.38
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc2-3)[nH]1
InChIInChI=1S/C48H50F2N8O7/c1-63-45(61)53-25-40(59)58-26-47(15-16-47)22-39(58)43-52-24-37(55-43)31-10-12-33-32-11-9-30(20-34(32)48(49,50)35(33)21-31)27-5-7-28(8-6-27)36-23-51-42(54-36)38-4-3-17-57(38)44(60)41(56-46(62)64-2)29-13-18-65-19-14-29/h5-12,20-21,23-24,29,38-39,41H,3-4,13-19,22,25-26H2,1-2H3,(H,51,54)(H,52,55)(H,53,61)(H,56,62)/t38-,39-,41-/m0/s1
InChIKeyUJEUHXWBUWFTPD-IIGFPRLYSA-N
XLogP7.48
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.97
LogP ≤ 57.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 67681910) is methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is UJEUHXWBUWFTPD-IIGFPRLYSA-N. The full InChI is InChI=1S/C48H50F2N8O7/c1-63-45(61)53-25-40(59)58-26-47(15-16-47)22-39(58)43-52-24-37(55-43)31-10-12-33-32-11-9-30(20-34(32)48(49,50)35(33)21-31)27-5-7-28(8-6-27)36-23-51-42(54-36)38-4-3-17-57(38)44(60)41(56-46(62)64-2)29-13-18-65-19-14-29/h5-12,20-21,23-24,29,38-39,41H,3-4,13-19,22,25-26H2,1-2H3,(H,51,54)(H,52,55)(H,53,61)(H,56,62)/t38-,39-,41-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 888.97 g/mol, XLogP of 7.48, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[2-(methoxycarbonylamino)acetyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 67681910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).