[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

C24H26N4O5 — CID 90656794

IUPAC[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-32-20-10-8-18(9-11-20)17-6-4-16(5-7-17)15-33-24(31)28-12-2-3-21(28)23(30)27-19(14-25)13-22(26)29/h4-11,19,21H,2-3,12-13,15H2,1H3,(H2,26,29)(H,27,30)/t19-,21-/m0/s1
InChIKeySOCJPFJOQMUFLA-FPOVZHCZSA-N
MW450.50 g/mol
LogP2.35
Rot. Bonds8

About [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90656794) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90656794
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-32-20-10-8-18(9-11-20)17-6-4-16(5-7-17)15-33-24(31)28-12-2-3-21(28)23(30)27-19(14-25)13-22(26)29/h4-11,19,21H,2-3,12-13,15H2,1H3,(H2,26,29)(H,27,30)/t19-,21-/m0/s1
InChIKeySOCJPFJOQMUFLA-FPOVZHCZSA-N
XLogP2.35
TPSA134.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90656794) is [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SOCJPFJOQMUFLA-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-32-20-10-8-18(9-11-20)17-6-4-16(5-7-17)15-33-24(31)28-12-2-3-21(28)23(30)27-19(14-25)13-22(26)29/h4-11,19,21H,2-3,12-13,15H2,1H3,(H2,26,29)(H,27,30)/t19-,21-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?
[4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl]methyl (2S)-2-[[(1S)-3-amino-1-cyano-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90656794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).