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

C46H58FN7O8 — CID 67240854

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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)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(F)cc2)c1)N(C)C(=O)O
InChIInChI=1S/C46H58FN7O8/c1-27(2)37(50(5)43(59)60)39(55)52-23-9-21-45(52,41(48)57)31-13-7-11-29(25-31)35-19-20-36(54(35)34-17-15-33(47)16-18-34)30-12-8-14-32(26-30)46(42(49)58)22-10-24-53(46)40(56)38(28(3)4)51(6)44(61)62/h7-8,11-18,25-28,35-38H,9-10,19-24H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t35-,36-,37-,38-,45-,46-/m0/s1
InChIKeyGCJWQDQCJOLRKP-JINHZGOWSA-N
MW856.01 g/mol
LogP5.78
Rot. Bonds13

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

[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67240854) has the molecular formula C46H58FN7O8 and a molecular weight of 856.01 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID67240854
Molecular FormulaC46H58FN7O8
Molecular Weight856.01 g/mol
Exact Mass855.43
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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)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(F)cc2)c1)N(C)C(=O)O
InChIInChI=1S/C46H58FN7O8/c1-27(2)37(50(5)43(59)60)39(55)52-23-9-21-45(52,41(48)57)31-13-7-11-29(25-31)35-19-20-36(54(35)34-17-15-33(47)16-18-34)30-12-8-14-32(26-30)46(42(49)58)22-10-24-53(46)40(56)38(28(3)4)51(6)44(61)62/h7-8,11-18,25-28,35-38H,9-10,19-24H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t35-,36-,37-,38-,45-,46-/m0/s1
InChIKeyGCJWQDQCJOLRKP-JINHZGOWSA-N
XLogP5.78
TPSA211.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67240854) is [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)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(F)cc2)c1)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is GCJWQDQCJOLRKP-JINHZGOWSA-N. The full InChI is InChI=1S/C46H58FN7O8/c1-27(2)37(50(5)43(59)60)39(55)52-23-9-21-45(52,41(48)57)31-13-7-11-29(25-31)35-19-20-36(54(35)34-17-15-33(47)16-18-34)30-12-8-14-32(26-30)46(42(49)58)22-10-24-53(46)40(56)38(28(3)4)51(6)44(61)62/h7-8,11-18,25-28,35-38H,9-10,19-24H2,1-6H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t35-,36-,37-,38-,45-,46-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[3-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 856.01 g/mol, XLogP of 5.78, 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-[(2S,5S)-5-[3-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67240854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).