[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C46H58FN7O8 — CID 68781050

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2CC[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc3)N2c2cccc(F)c2)cc1
InChIInChI=1S/C46H58FN7O8/c1-43(2,3)35(50-41(59)60)37(55)52-24-8-22-45(52,39(48)57)29-16-12-27(13-17-29)33-20-21-34(54(33)32-11-7-10-31(47)26-32)28-14-18-30(19-15-28)46(40(49)58)23-9-25-53(46)38(56)36(44(4,5)6)51-42(61)62/h7,10-19,26,33-36,50-51H,8-9,20-25H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t33-,34-,35-,36-,45+,46+/m1/s1
InChIKeyTZNDJRVIIMMHIB-IYKXLUCESA-N
MW856.01 g/mol
LogP5.88
Rot. Bonds11

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68781050) has the molecular formula C46H58FN7O8 and a molecular weight of 856.01 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68781050
Molecular FormulaC46H58FN7O8
Molecular Weight856.01 g/mol
Exact Mass855.43
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2CC[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc3)N2c2cccc(F)c2)cc1
InChIInChI=1S/C46H58FN7O8/c1-43(2,3)35(50-41(59)60)37(55)52-24-8-22-45(52,39(48)57)29-16-12-27(13-17-29)33-20-21-34(54(33)32-11-7-10-31(47)26-32)28-14-18-30(19-15-28)46(40(49)58)23-9-25-53(46)38(56)36(44(4,5)6)51-42(61)62/h7,10-19,26,33-36,50-51H,8-9,20-25H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t33-,34-,35-,36-,45+,46+/m1/s1
InChIKeyTZNDJRVIIMMHIB-IYKXLUCESA-N
XLogP5.88
TPSA228.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 55.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 68781050) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is CC(C)(C)[C@H](NC(=O)O)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@H]2CC[C@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc3)N2c2cccc(F)c2)cc1.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is TZNDJRVIIMMHIB-IYKXLUCESA-N. The full InChI is InChI=1S/C46H58FN7O8/c1-43(2,3)35(50-41(59)60)37(55)52-24-8-22-45(52,39(48)57)29-16-12-27(13-17-29)33-20-21-34(54(33)32-11-7-10-31(47)26-32)28-14-18-30(19-15-28)46(40(49)58)23-9-25-53(46)38(56)36(44(4,5)6)51-42(61)62/h7,10-19,26,33-36,50-51H,8-9,20-25H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t33-,34-,35-,36-,45+,46+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 856.01 g/mol, XLogP of 5.88, 11 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-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(3-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68781050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).