[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C29H34FN5O4 — CID 70280019

IUPAC[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](Nc1cccc(C(C)(C)C#N)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
InChIInChI=1S/C29H34FN5O4/c1-17(2)25(33-20-9-6-8-19(11-20)29(3,4)16-31)27(37)35-14-21(12-24(35)26(32)36)39-28(38)34-13-18-7-5-10-23(30)22(18)15-34/h5-11,17,21,24-25,33H,12-15H2,1-4H3,(H2,32,36)/t21-,24+,25+/m1/s1
InChIKeyVYTZWVSFJMXOKI-ZODMCCGTSA-N
MW535.62 g/mol
LogP3.67
Rot. Bonds7

About [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70280019) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
PubChem CID70280019
Molecular FormulaC29H34FN5O4
Molecular Weight535.62 g/mol
Exact Mass535.26
IUPAC Name[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)[C@H](Nc1cccc(C(C)(C)C#N)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O
InChIInChI=1S/C29H34FN5O4/c1-17(2)25(33-20-9-6-8-19(11-20)29(3,4)16-31)27(37)35-14-21(12-24(35)26(32)36)39-28(38)34-13-18-7-5-10-23(30)22(18)15-34/h5-11,17,21,24-25,33H,12-15H2,1-4H3,(H2,32,36)/t21-,24+,25+/m1/s1
InChIKeyVYTZWVSFJMXOKI-ZODMCCGTSA-N
XLogP3.67
TPSA128.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 70280019) is [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)[C@H](Nc1cccc(C(C)(C)C#N)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(N)=O.
What is the InChIKey of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VYTZWVSFJMXOKI-ZODMCCGTSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-17(2)25(33-20-9-6-8-19(11-20)29(3,4)16-31)27(37)35-14-21(12-24(35)26(32)36)39-28(38)34-13-18-7-5-10-23(30)22(18)15-34/h5-11,17,21,24-25,33H,12-15H2,1-4H3,(H2,32,36)/t21-,24+,25+/m1/s1.
What are the key properties of [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-carbamoyl-1-[(2S)-2-[3-(2-cyanopropan-2-yl)anilino]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70280019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).