methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C49H54F2N8O7 — CID 87945778

IUPACmethyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C49H54F2N8O7/c1-27(2)41(56-47(62)64-3)45(60)58-19-5-7-39(58)44-53-26-38(55-44)32-14-16-34-33-15-13-31(23-35(33)49(50,51)36(34)24-32)28-9-11-29(12-10-28)37-25-52-43(54-37)40-8-6-20-59(40)46(61)42(57-48(63)65-4)30-17-21-66-22-18-30/h9-16,23-27,30,39-42H,5-8,17-22H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t39-,40-,41-,42?/m0/s1
InChIKeyZYSTVEVJRHWUPA-KDHDBVBQSA-N
MW905.02 g/mol
LogP8.11
Rot. Bonds11

About methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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 87945778) has the molecular formula C49H54F2N8O7 and a molecular weight of 905.02 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID87945778
Molecular FormulaC49H54F2N8O7
Molecular Weight905.02 g/mol
Exact Mass904.41
IUPAC Namemethyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2)[nH]1)C1CCOCC1
InChIInChI=1S/C49H54F2N8O7/c1-27(2)41(56-47(62)64-3)45(60)58-19-5-7-39(58)44-53-26-38(55-44)32-14-16-34-33-15-13-31(23-35(33)49(50,51)36(34)24-32)28-9-11-29(12-10-28)37-25-52-43(54-37)40-8-6-20-59(40)46(61)42(57-48(63)65-4)30-17-21-66-22-18-30/h9-16,23-27,30,39-42H,5-8,17-22H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t39-,40-,41-,42?/m0/s1
InChIKeyZYSTVEVJRHWUPA-KDHDBVBQSA-N
XLogP8.11
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.02
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 87945778) is methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2)[nH]1)C1CCOCC1.
What is the InChIKey of methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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 ZYSTVEVJRHWUPA-KDHDBVBQSA-N. The full InChI is InChI=1S/C49H54F2N8O7/c1-27(2)41(56-47(62)64-3)45(60)58-19-5-7-39(58)44-53-26-38(55-44)32-14-16-34-33-15-13-31(23-35(33)49(50,51)36(34)24-32)28-9-11-29(12-10-28)37-25-52-43(54-37)40-8-6-20-59(40)46(61)42(57-48(63)65-4)30-17-21-66-22-18-30/h9-16,23-27,30,39-42H,5-8,17-22H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t39-,40-,41-,42?/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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 905.02 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-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 87945778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).