[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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

C46H52Br2FN7O8 — CID 87378911

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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(-c2c(Br)c(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/C46H52Br2FN7O8/c1-25(2)35(52(5)43(61)62)39(57)54-23-7-21-45(54,41(50)59)29-13-9-27(10-14-29)37-33(47)34(48)38(56(37)32-19-17-31(49)18-20-32)28-11-15-30(16-12-28)46(42(51)60)22-8-24-55(46)40(58)36(26(3)4)53(6)44(63)64/h9-20,25-26,35-36H,7-8,21-24H2,1-6H3,(H2,50,59)(H2,51,60)(H,61,62)(H,63,64)/t35-,36-,45-,46-/m0/s1
InChIKeyGHBFVECQIKGSLM-AQALWICOSA-N
MW1009.77 g/mol
LogP7.35
Rot. Bonds13

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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-[3,4-dibromo-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 87378911) has the molecular formula C46H52Br2FN7O8 and a molecular weight of 1009.77 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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-[3,4-dibromo-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 CID87378911
Molecular FormulaC46H52Br2FN7O8
Molecular Weight1009.77 g/mol
Exact Mass1007.22
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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(-c2c(Br)c(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/C46H52Br2FN7O8/c1-25(2)35(52(5)43(61)62)39(57)54-23-7-21-45(54,41(50)59)29-13-9-27(10-14-29)37-33(47)34(48)38(56(37)32-19-17-31(49)18-20-32)28-11-15-30(16-12-28)46(42(51)60)22-8-24-55(46)40(58)36(26(3)4)53(6)44(63)64/h9-20,25-26,35-36H,7-8,21-24H2,1-6H3,(H2,50,59)(H2,51,60)(H,61,62)(H,63,64)/t35-,36-,45-,46-/m0/s1
InChIKeyGHBFVECQIKGSLM-AQALWICOSA-N
XLogP7.35
TPSA212.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.77
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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-[3,4-dibromo-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-[3,4-dibromo-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 87378911) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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-[3,4-dibromo-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-[3,4-dibromo-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(-c2c(Br)c(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-carbamoyl-2-[4-[3,4-dibromo-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 GHBFVECQIKGSLM-AQALWICOSA-N. The full InChI is InChI=1S/C46H52Br2FN7O8/c1-25(2)35(52(5)43(61)62)39(57)54-23-7-21-45(54,41(50)59)29-13-9-27(10-14-29)37-33(47)34(48)38(56(37)32-19-17-31(49)18-20-32)28-11-15-30(16-12-28)46(42(51)60)22-8-24-55(46)40(58)36(26(3)4)53(6)44(63)64/h9-20,25-26,35-36H,7-8,21-24H2,1-6H3,(H2,50,59)(H2,51,60)(H,61,62)(H,63,64)/t35-,36-,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[3,4-dibromo-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-[3,4-dibromo-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 1009.77 g/mol, XLogP of 7.35, 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-[3,4-dibromo-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 87378911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).