[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid

C51H64FN7O8 — CID 87378992

IUPAC[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](N(CC)C(=O)O)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C
InChIInChI=1S/C51H64FN7O8/c1-10-55(46(64)65)40(48(4,5)6)42(60)57-28-12-26-50(57,44(53)62)34-18-14-32(15-19-34)38-24-25-39(59(38)37-23-22-36(52)30-31(37)3)33-16-20-35(21-17-33)51(45(54)63)27-13-29-58(51)43(61)41(49(7,8)9)56(11-2)47(66)67/h14-25,30,40-41H,10-13,26-29H2,1-9H3,(H2,53,62)(H2,54,63)(H,64,65)(H,66,67)/t40-,41-,50+,51+/m1/s1
InChIKeyKYZKYJFOHSTBRQ-NYGOLJHTSA-N
MW922.11 g/mol
LogP7.69
Rot. Bonds13

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid (PubChem CID 87378992) has the molecular formula C51H64FN7O8 and a molecular weight of 922.11 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid
PubChem CID87378992
Molecular FormulaC51H64FN7O8
Molecular Weight922.11 g/mol
Exact Mass921.48
IUPAC Name[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](N(CC)C(=O)O)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C
InChIInChI=1S/C51H64FN7O8/c1-10-55(46(64)65)40(48(4,5)6)42(60)57-28-12-26-50(57,44(53)62)34-18-14-32(15-19-34)38-24-25-39(59(38)37-23-22-36(52)30-31(37)3)33-16-20-35(21-17-33)51(45(54)63)27-13-29-58(51)43(61)41(49(7,8)9)56(11-2)47(66)67/h14-25,30,40-41H,10-13,26-29H2,1-9H3,(H2,53,62)(H2,54,63)(H,64,65)(H,66,67)/t40-,41-,50+,51+/m1/s1
InChIKeyKYZKYJFOHSTBRQ-NYGOLJHTSA-N
XLogP7.69
TPSA212.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.11
LogP ≤ 57.69
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(ethyl)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]-ethylcarbamic 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(ethyl)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]-ethylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid (CID 87378992) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid is CCN(C(=O)O)[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(-c2ccc(-c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](N(CC)C(=O)O)C(C)(C)C)cc3)n2-c2ccc(F)cc2C)cc1)C(C)(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid?
The InChIKey is KYZKYJFOHSTBRQ-NYGOLJHTSA-N. The full InChI is InChI=1S/C51H64FN7O8/c1-10-55(46(64)65)40(48(4,5)6)42(60)57-28-12-26-50(57,44(53)62)34-18-14-32(15-19-34)38-24-25-39(59(38)37-23-22-36(52)30-31(37)3)33-16-20-35(21-17-33)51(45(54)63)27-13-29-58(51)43(61)41(49(7,8)9)56(11-2)47(66)67/h14-25,30,40-41H,10-13,26-29H2,1-9H3,(H2,53,62)(H2,54,63)(H,64,65)(H,66,67)/t40-,41-,50+,51+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid?
[(2S)-1-[(2S)-2-carbamoyl-2-[4-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid has a molecular weight of 922.11 g/mol, XLogP of 7.69, 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-[5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(ethyl)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]-ethylcarbamic acid is sourced from PubChem (CID 87378992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).