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

C44H50FN7O8 — CID 68782042

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1cccc(-c2ccc(-c3cccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)c3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C44H50FN7O8/c1-25(2)35(48-41(57)58)37(53)50-21-7-19-43(50,39(46)55)29-11-5-9-27(23-29)33-17-18-34(52(33)32-15-13-31(45)14-16-32)28-10-6-12-30(24-28)44(40(47)56)20-8-22-51(44)38(54)36(26(3)4)49-42(59)60/h5-6,9-18,23-26,35-36,48-49H,7-8,19-22H2,1-4H3,(H2,46,55)(H2,47,56)(H,57,58)(H,59,60)/t35-,36-,43-,44-/m0/s1
InChIKeySHHWOEJAFFTNSR-SAGLGWEUSA-N
MW823.92 g/mol
LogP5.14
Rot. Bonds13

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

[(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68782042) has the molecular formula C44H50FN7O8 and a molecular weight of 823.92 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68782042
Molecular FormulaC44H50FN7O8
Molecular Weight823.92 g/mol
Exact Mass823.37
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1cccc(-c2ccc(-c3cccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)c3)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C44H50FN7O8/c1-25(2)35(48-41(57)58)37(53)50-21-7-19-43(50,39(46)55)29-11-5-9-27(23-29)33-17-18-34(52(33)32-15-13-31(45)14-16-32)28-10-6-12-30(24-28)44(40(47)56)20-8-22-51(44)38(54)36(26(3)4)49-42(59)60/h5-6,9-18,23-26,35-36,48-49H,7-8,19-22H2,1-4H3,(H2,46,55)(H2,47,56)(H,57,58)(H,59,60)/t35-,36-,43-,44-/m0/s1
InChIKeySHHWOEJAFFTNSR-SAGLGWEUSA-N
XLogP5.14
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.92
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68782042) is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1cccc(-c2ccc(-c3cccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)c3)n2-c2ccc(F)cc2)c1.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is SHHWOEJAFFTNSR-SAGLGWEUSA-N. The full InChI is InChI=1S/C44H50FN7O8/c1-25(2)35(48-41(57)58)37(53)50-21-7-19-43(50,39(46)55)29-11-5-9-27(23-29)33-17-18-34(52(33)32-15-13-31(45)14-16-32)28-10-6-12-30(24-28)44(40(47)56)20-8-22-51(44)38(54)36(26(3)4)49-42(59)60/h5-6,9-18,23-26,35-36,48-49H,7-8,19-22H2,1-4H3,(H2,46,55)(H2,47,56)(H,57,58)(H,59,60)/t35-,36-,43-,44-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 823.92 g/mol, XLogP of 5.14, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-carbamoyl-2-[3-[5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68782042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).