[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C46H54FN7O8 — CID 67381689

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)n2-c2ccc(F)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C46H54FN7O8/c1-27(2)37(50(5)43(59)60)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(6)44(61)62/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1
InChIKeyCHQITXZJOWQSDG-AUUNSLFXSA-N
MW851.98 g/mol
LogP5.83
Rot. Bonds13

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67381689) has the molecular formula C46H54FN7O8 and a molecular weight of 851.98 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID67381689
Molecular FormulaC46H54FN7O8
Molecular Weight851.98 g/mol
Exact Mass851.40
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)n2-c2ccc(F)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C46H54FN7O8/c1-27(2)37(50(5)43(59)60)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(6)44(61)62/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1
InChIKeyCHQITXZJOWQSDG-AUUNSLFXSA-N
XLogP5.83
TPSA212.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.98
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67381689) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)n2-c2ccc(F)cc2)cc1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is CHQITXZJOWQSDG-AUUNSLFXSA-N. The full InChI is InChI=1S/C46H54FN7O8/c1-27(2)37(50(5)43(59)60)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(6)44(61)62/h9-22,27-28,37-38H,7-8,23-26H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t37-,38-,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 851.98 g/mol, XLogP of 5.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67381689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).