methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H52F3N9O7 — CID 66837228

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-c1[nH]c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2c1F
InChIInChI=1S/C44H52F3N9O7/c1-8-63-33-17-25(30-20-48-38(51-30)31-10-9-15-55(31)40(57)35(22(2)3)53-42(59)61-6)11-13-26(33)37-34(45)27-16-24(12-14-28(27)50-37)29-19-49-39(52-29)32-18-44(46,47)21-56(32)41(58)36(23(4)5)54-43(60)62-7/h11-14,16-17,19-20,22-23,31-32,35-36,50H,8-10,15,18,21H2,1-7H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t31-,32-,35-,36-/m0/s1
InChIKeyHUZLFKHDSBZBHA-VOIOCNMVSA-N
MW875.95 g/mol
LogP7.49
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66837228) has the molecular formula C44H52F3N9O7 and a molecular weight of 875.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID66837228
Molecular FormulaC44H52F3N9O7
Molecular Weight875.95 g/mol
Exact Mass875.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-c1[nH]c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2c1F
InChIInChI=1S/C44H52F3N9O7/c1-8-63-33-17-25(30-20-48-38(51-30)31-10-9-15-55(31)40(57)35(22(2)3)53-42(59)61-6)11-13-26(33)37-34(45)27-16-24(12-14-28(27)50-37)29-19-49-39(52-29)32-18-44(46,47)21-56(32)41(58)36(23(4)5)54-43(60)62-7/h11-14,16-17,19-20,22-23,31-32,35-36,50H,8-10,15,18,21H2,1-7H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t31-,32-,35-,36-/m0/s1
InChIKeyHUZLFKHDSBZBHA-VOIOCNMVSA-N
XLogP7.49
TPSA199.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.95
LogP ≤ 57.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-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)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66837228) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-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)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)ccc1-c1[nH]c2ccc(-c3cnc([C@@H]4CC(F)(F)CN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2c1F.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HUZLFKHDSBZBHA-VOIOCNMVSA-N. The full InChI is InChI=1S/C44H52F3N9O7/c1-8-63-33-17-25(30-20-48-38(51-30)31-10-9-15-55(31)40(57)35(22(2)3)53-42(59)61-6)11-13-26(33)37-34(45)27-16-24(12-14-28(27)50-37)29-19-49-39(52-29)32-18-44(46,47)21-56(32)41(58)36(23(4)5)54-43(60)62-7/h11-14,16-17,19-20,22-23,31-32,35-36,50H,8-10,15,18,21H2,1-7H3,(H,48,51)(H,49,52)(H,53,59)(H,54,60)/t31-,32-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 875.95 g/mol, XLogP of 7.49, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1H-indol-2-yl]-3-ethoxyphenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66837228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).