[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid

C49H60FN7O8 — CID 67240680

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
SMILESCc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C49H60FN7O8/c1-29-28-34(50)20-21-35(29)57-36(30-12-16-32(17-13-30)48(42(51)60)24-10-26-55(48)40(58)38(46(2,3)4)53(8)44(62)63)22-23-37(57)31-14-18-33(19-15-31)49(43(52)61)25-11-27-56(49)41(59)39(47(5,6)7)54(9)45(64)65/h12-23,28,38-39H,10-11,24-27H2,1-9H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t38-,39-,48+,49+/m1/s1
InChIKeyYHXHJMGSUHWWRG-RRQZYWFBSA-N
MW894.06 g/mol
LogP6.91
Rot. Bonds11

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid (PubChem CID 67240680) has the molecular formula C49H60FN7O8 and a molecular weight of 894.06 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
PubChem CID67240680
Molecular FormulaC49H60FN7O8
Molecular Weight894.06 g/mol
Exact Mass893.45
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid
SMILESCc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C49H60FN7O8/c1-29-28-34(50)20-21-35(29)57-36(30-12-16-32(17-13-30)48(42(51)60)24-10-26-55(48)40(58)38(46(2,3)4)53(8)44(62)63)22-23-37(57)31-14-18-33(19-15-31)49(43(52)61)25-11-27-56(49)41(59)39(47(5,6)7)54(9)45(64)65/h12-23,28,38-39H,10-11,24-27H2,1-9H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t38-,39-,48+,49+/m1/s1
InChIKeyYHXHJMGSUHWWRG-RRQZYWFBSA-N
XLogP6.91
TPSA212.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.06
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic 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-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid (CID 67240680) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid is Cc1cc(F)ccc1-n1c(-c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](N(C)C(=O)O)C(C)(C)C)cc2)ccc1-c1ccc([C@]2(C(N)=O)CCCN2C(=O)[C@@H](N(C)C(=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-[carboxy(methyl)amino]-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]-methylcarbamic acid?
The InChIKey is YHXHJMGSUHWWRG-RRQZYWFBSA-N. The full InChI is InChI=1S/C49H60FN7O8/c1-29-28-34(50)20-21-35(29)57-36(30-12-16-32(17-13-30)48(42(51)60)24-10-26-55(48)40(58)38(46(2,3)4)53(8)44(62)63)22-23-37(57)31-14-18-33(19-15-31)49(43(52)61)25-11-27-56(49)41(59)39(47(5,6)7)54(9)45(64)65/h12-23,28,38-39H,10-11,24-27H2,1-9H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t38-,39-,48+,49+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid has a molecular weight of 894.06 g/mol, XLogP of 6.91, 11 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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-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]-methylcarbamic acid is sourced from PubChem (CID 67240680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).