methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H51F2N7O7 — CID 155715846

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)c1)C(C)C
InChIInChI=1S/C45H51F2N7O7/c1-24(2)37(51-43(58)60-5)41(56)53-18-8-12-35(53)39-48-23-34(50-39)28-15-17-31-30-16-14-27(21-32(30)45(46,47)33(31)22-28)26-10-7-11-29(20-26)49-40(55)36-13-9-19-54(36)42(57)38(25(3)4)52-44(59)61-6/h7,10-11,14-17,20-25,35-38H,8-9,12-13,18-19H2,1-6H3,(H,48,50)(H,49,55)(H,51,58)(H,52,59)/t35-,36-,37-,38-/m0/s1
InChIKeyWJEUTALRDWUKCL-ZQWQDMLBSA-N
MW839.94 g/mol
LogP7.22
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155715846) has the molecular formula C45H51F2N7O7 and a molecular weight of 839.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155715846
Molecular FormulaC45H51F2N7O7
Molecular Weight839.94 g/mol
Exact Mass839.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)c1)C(C)C
InChIInChI=1S/C45H51F2N7O7/c1-24(2)37(51-43(58)60-5)41(56)53-18-8-12-35(53)39-48-23-34(50-39)28-15-17-31-30-16-14-27(21-32(30)45(46,47)33(31)22-28)26-10-7-11-29(20-26)49-40(55)36-13-9-19-54(36)42(57)38(25(3)4)52-44(59)61-6/h7,10-11,14-17,20-25,35-38H,8-9,12-13,18-19H2,1-6H3,(H,48,50)(H,49,55)(H,51,58)(H,52,59)/t35-,36-,37-,38-/m0/s1
InChIKeyWJEUTALRDWUKCL-ZQWQDMLBSA-N
XLogP7.22
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.94
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-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-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-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-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155715846) is methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-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-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-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-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WJEUTALRDWUKCL-ZQWQDMLBSA-N. The full InChI is InChI=1S/C45H51F2N7O7/c1-24(2)37(51-43(58)60-5)41(56)53-18-8-12-35(53)39-48-23-34(50-39)28-15-17-31-30-16-14-27(21-32(30)45(46,47)33(31)22-28)26-10-7-11-29(20-26)49-40(55)36-13-9-19-54(36)42(57)38(25(3)4)52-44(59)61-6/h7,10-11,14-17,20-25,35-38H,8-9,12-13,18-19H2,1-6H3,(H,48,50)(H,49,55)(H,51,58)(H,52,59)/t35-,36-,37-,38-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.94 g/mol, XLogP of 7.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[9,9-difluoro-7-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155715846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).