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

C47H56FN7O8 — CID 67536673

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C47H56FN7O8/c1-27-26-32(48)18-19-33(27)55-34(28-10-14-30(15-11-28)46(40(49)58)22-8-24-53(46)38(56)36(44(2,3)4)51-42(60)61)20-21-35(55)29-12-16-31(17-13-29)47(41(50)59)23-9-25-54(47)39(57)37(45(5,6)7)52-43(62)63/h10-21,26,36-37,51-52H,8-9,22-25H2,1-7H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,46+,47+/m1/s1
InChIKeyXPIHRIRABILPJC-XCLROFEPSA-N
MW866.00 g/mol
LogP6.23
Rot. Bonds11

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

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67536673) has the molecular formula C47H56FN7O8 and a molecular weight of 866.00 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID67536673
Molecular FormulaC47H56FN7O8
Molecular Weight866.00 g/mol
Exact Mass865.42
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C47H56FN7O8/c1-27-26-32(48)18-19-33(27)55-34(28-10-14-30(15-11-28)46(40(49)58)22-8-24-53(46)38(56)36(44(2,3)4)51-42(60)61)20-21-35(55)29-12-16-31(17-13-29)47(41(50)59)23-9-25-54(47)39(57)37(45(5,6)7)52-43(62)63/h10-21,26,36-37,51-52H,8-9,22-25H2,1-7H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,46+,47+/m1/s1
InChIKeyXPIHRIRABILPJC-XCLROFEPSA-N
XLogP6.23
TPSA230.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.00
LogP ≤ 56.23
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)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 67536673) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is Cc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](NC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is XPIHRIRABILPJC-XCLROFEPSA-N. The full InChI is InChI=1S/C47H56FN7O8/c1-27-26-32(48)18-19-33(27)55-34(28-10-14-30(15-11-28)46(40(49)58)22-8-24-53(46)38(56)36(44(2,3)4)51-42(60)61)20-21-35(55)29-12-16-31(17-13-29)47(41(50)59)23-9-25-54(47)39(57)37(45(5,6)7)52-43(62)63/h10-21,26,36-37,51-52H,8-9,22-25H2,1-7H3,(H2,49,58)(H2,50,59)(H,60,61)(H,62,63)/t36-,37-,46+,47+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 866.00 g/mol, XLogP of 6.23, 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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(carboxyamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluoro-2-methylphenyl)pyrrol-2-yl]phenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67536673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).