methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H54FN7O8 — CID 86649134

IUPACmethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C46H54FN7O8/c1-27(2)37(50-43(59)61-5)39(55)52-25-7-23-45(52,41(48)57)31-13-9-29(10-14-31)35-21-22-36(54(35)34-19-17-33(47)18-20-34)30-11-15-32(16-12-30)46(42(49)58)24-8-26-53(46)40(56)38(28(3)4)51-44(60)62-6/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,50,59)(H,51,60)/t37-,38-,45-,46-/m0/s1
InChIKeyMFUJHQWVYDMYEX-AUUNSLFXSA-N
MW851.98 g/mol
LogP5.32
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86649134) has the molecular formula C46H54FN7O8 and a molecular weight of 851.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86649134
Molecular FormulaC46H54FN7O8
Molecular Weight851.98 g/mol
Exact Mass851.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)C
InChIInChI=1S/C46H54FN7O8/c1-27(2)37(50-43(59)61-5)39(55)52-25-7-23-45(52,41(48)57)31-13-9-29(10-14-31)35-21-22-36(54(35)34-19-17-33(47)18-20-34)30-11-15-32(16-12-30)46(42(49)58)24-8-26-53(46)40(56)38(28(3)4)51-44(60)62-6/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,50,59)(H,51,60)/t37-,38-,45-,46-/m0/s1
InChIKeyMFUJHQWVYDMYEX-AUUNSLFXSA-N
XLogP5.32
TPSA208.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.98
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]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-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86649134) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)n2-c2ccc(F)cc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MFUJHQWVYDMYEX-AUUNSLFXSA-N. The full InChI is InChI=1S/C46H54FN7O8/c1-27(2)37(50-43(59)61-5)39(55)52-25-7-23-45(52,41(48)57)31-13-9-29(10-14-31)35-21-22-36(54(35)34-19-17-33(47)18-20-34)30-11-15-32(16-12-30)46(42(49)58)24-8-26-53(46)40(56)38(28(3)4)51-44(60)62-6/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,50,59)(H,51,60)/t37-,38-,45-,46-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.98 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86649134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).