[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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 87321142

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C47H58F3N7O8/c1-27(2)37(53(5)43(62)63)39(58)55-25-7-23-45(55,41(51)60)31-13-9-29(10-14-31)35-21-22-36(57(35)34-19-17-33(18-20-34)47(48,49)50)30-11-15-32(16-12-30)46(42(52)61)24-8-26-56(46)40(59)38(28(3)4)54(6)44(64)65/h9-20,27-28,35-38H,7-8,21-26H2,1-6H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t35-,36-,37-,38-,45-,46-/m0/s1
InChIKeyAWIAMHBYMKTKDZ-JINHZGOWSA-N
MW906.02 g/mol
LogP6.66
Rot. Bonds13

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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 87321142) has the molecular formula C47H58F3N7O8 and a molecular weight of 906.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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 CID87321142
Molecular FormulaC47H58F3N7O8
Molecular Weight906.02 g/mol
Exact Mass905.43
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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
SMILESCC(C)[C@@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)N(C)C(=O)O
InChIInChI=1S/C47H58F3N7O8/c1-27(2)37(53(5)43(62)63)39(58)55-25-7-23-45(55,41(51)60)31-13-9-29(10-14-31)35-21-22-36(57(35)34-19-17-33(18-20-34)47(48,49)50)30-11-15-32(16-12-30)46(42(52)61)24-8-26-56(46)40(59)38(28(3)4)54(6)44(64)65/h9-20,27-28,35-38H,7-8,21-26H2,1-6H3,(H2,51,60)(H2,52,61)(H,62,63)(H,64,65)/t35-,36-,37-,38-,45-,46-/m0/s1
InChIKeyAWIAMHBYMKTKDZ-JINHZGOWSA-N
XLogP6.66
TPSA211.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.02
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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 87321142) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)N2c2ccc(C(F)(F)F)cc2)cc1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2S,5S)-5-[4-[(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 AWIAMHBYMKTKDZ-JINHZGOWSA-N. The full InChI is InChI=1S/C47H58F3N7O8/c1-27(2)37(53(5)43(62)63)39(58)55-25-7-23-45(55,41(51)60)31-13-9-29(10-14-31)35-21-22-36(57(35)34-19-17-33(18-20-34)47(48,49)50)30-11-15-32(16-12-30)46(42(52)61)24-8-26-56(46)40(59)38(28(3)4)54(6)44(64)65/h9-20,27-28,35-38H,7-8,21-26H2,1-6H3,(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-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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-[4-[(2S,5S)-5-[4-[(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 87321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).