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

C46H53BrFN7O8 — CID 87321084

IUPAC[(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2cc(Br)c(-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/C46H53BrFN7O8/c1-26(2)36(51(5)43(60)61)39(56)53-23-7-21-45(53,41(49)58)30-13-9-28(10-14-30)35-25-34(47)38(55(35)33-19-17-32(48)18-20-33)29-11-15-31(16-12-29)46(42(50)59)22-8-24-54(46)40(57)37(27(3)4)52(6)44(62)63/h9-20,25-27,36-37H,7-8,21-24H2,1-6H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,45-,46-/m0/s1
InChIKeyGBNVQOQLGGLKKY-GXNHEAMWSA-N
MW930.87 g/mol
LogP6.59
Rot. Bonds13

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

[(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87321084) has the molecular formula C46H53BrFN7O8 and a molecular weight of 930.87 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87321084
Molecular FormulaC46H53BrFN7O8
Molecular Weight930.87 g/mol
Exact Mass929.31
IUPAC Name[(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2cc(Br)c(-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/C46H53BrFN7O8/c1-26(2)36(51(5)43(60)61)39(56)53-23-7-21-45(53,41(49)58)30-13-9-28(10-14-30)35-25-34(47)38(55(35)33-19-17-32(48)18-20-33)29-11-15-31(16-12-29)46(42(50)59)22-8-24-54(46)40(57)37(27(3)4)52(6)44(62)63/h9-20,25-27,36-37H,7-8,21-24H2,1-6H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,45-,46-/m0/s1
InChIKeyGBNVQOQLGGLKKY-GXNHEAMWSA-N
XLogP6.59
TPSA212.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.87
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-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-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87321084) is [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2cc(Br)c(-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-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is GBNVQOQLGGLKKY-GXNHEAMWSA-N. The full InChI is InChI=1S/C46H53BrFN7O8/c1-26(2)36(51(5)43(60)61)39(56)53-23-7-21-45(53,41(49)58)30-13-9-28(10-14-30)35-25-34(47)38(55(35)33-19-17-32(48)18-20-33)29-11-15-31(16-12-29)46(42(50)59)22-8-24-54(46)40(57)37(27(3)4)52(6)44(62)63/h9-20,25-27,36-37H,7-8,21-24H2,1-6H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 930.87 g/mol, XLogP of 6.59, 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-[4-[3-bromo-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87321084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).