[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C47H58F3N7O8 — CID 87319999

About [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87319999) has the molecular formula C47H58F3N7O8 and a molecular weight of 906.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 87319999
• Molecular Formula: C47H58F3N7O8
• Molecular Weight: 906.02 g/mol
• Exact Mass: 905.43
• IUPAC Name: [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1cccc([C@H]2CC[C@@H](c3cccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)c3)N2c2ccc(C(F)(F)F)cc2)c1)N(C)C(=O)O
• InChI: InChI=1S/C47H58F3N7O8/c1-27(2)37(53(5)43(62)63)39(58)55-23-9-21-45(55,41(51)60)32-13-7-11-29(25-32)35-19-20-36(57(35)34-17-15-31(16-18-34)47(48,49)50)30-12-8-14-33(26-30)46(42(52)61)22-10-24-56(46)40(59)38(28(3)4)54(6)44(64)65/h7-8,11-18,25-28,35-38H,9-10,19-24H2,1-6H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t35-,36+,37-,38-,45-,46-/m0/s1
• InChIKey: USMGNKNTDYLQGH-ZFIUMBNOSA-N
• XLogP: 6.66
• TPSA: 211.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.02
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87319999) is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1cccc([C@H]2CC[C@@H](c3cccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)c3)N2c2ccc(C(F)(F)F)cc2)c1)N(C)C(=O)O.

What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is USMGNKNTDYLQGH-ZFIUMBNOSA-N. The full InChI is InChI=1S/C47H58F3N7O8/c1-27(2)37(53(5)43(62)63)39(58)55-23-9-21-45(55,41(51)60)32-13-7-11-29(25-32)35-19-20-36(57(35)34-17-15-31(16-18-34)47(48,49)50)30-12-8-14-33(26-30)46(42(52)61)22-10-24-56(46)40(59)38(28(3)4)54(6)44(64)65/h7-8,11-18,25-28,35-38H,9-10,19-24H2,1-6H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t35-,36+,37-,38-,45-,46-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 906.02 g/mol, XLogP of 6.66, 13 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-[3-[(2R,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87319999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).