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

C45H50F3N7O8 — CID 67535403

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)cc3)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H50F3N7O8/c1-25(2)35(51-41(60)61)37(56)53-23-5-21-43(53,39(49)58)29-11-7-27(8-12-29)33-19-20-34(55(33)32-17-15-31(16-18-32)45(46,47)48)28-9-13-30(14-10-28)44(40(50)59)22-6-24-54(44)38(57)36(26(3)4)52-42(62)63/h7-20,25-26,35-36,51-52H,5-6,21-24H2,1-4H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t35-,36-,43-,44-/m0/s1
InChIKeyKCEDCBCKJDXCNC-SAGLGWEUSA-N
MW873.93 g/mol
LogP6.02
Rot. Bonds13

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

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67535403) has the molecular formula C45H50F3N7O8 and a molecular weight of 873.93 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID67535403
Molecular FormulaC45H50F3N7O8
Molecular Weight873.93 g/mol
Exact Mass873.37
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)cc3)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H50F3N7O8/c1-25(2)35(51-41(60)61)37(56)53-23-5-21-43(53,39(49)58)29-11-7-27(8-12-29)33-19-20-34(55(33)32-17-15-31(16-18-32)45(46,47)48)28-9-13-30(14-10-28)44(40(50)59)22-6-24-54(44)38(57)36(26(3)4)52-42(62)63/h7-20,25-26,35-36,51-52H,5-6,21-24H2,1-4H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t35-,36-,43-,44-/m0/s1
InChIKeyKCEDCBCKJDXCNC-SAGLGWEUSA-N
XLogP6.02
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.93
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67535403) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]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)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)cc3)n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is KCEDCBCKJDXCNC-SAGLGWEUSA-N. The full InChI is InChI=1S/C45H50F3N7O8/c1-25(2)35(51-41(60)61)37(56)53-23-5-21-43(53,39(49)58)29-11-7-27(8-12-29)33-19-20-34(55(33)32-17-15-31(16-18-32)45(46,47)48)28-9-13-30(14-10-28)44(40(50)59)22-6-24-54(44)38(57)36(26(3)4)52-42(62)63/h7-20,25-26,35-36,51-52H,5-6,21-24H2,1-4H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t35-,36-,43-,44-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 873.93 g/mol, XLogP of 6.02, 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-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67535403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).