ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate

C28H30N2O2 — CID 162413278

IUPACethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](CC)c1ccccc1)N(Cc1ccccc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C28H30N2O2/c1-3-26(25-13-9-6-10-14-25)27(28(31)32-4-2)30(20-23-11-7-5-8-12-23)21-24-17-15-22(19-29)16-18-24/h5-18,26-27H,3-4,20-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyXXMWPKOZCPBRSX-SVBPBHIXSA-N
MW426.56 g/mol
LogP5.69
Rot. Bonds10

About ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate

ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate (PubChem CID 162413278) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate
PubChem CID162413278
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Nameethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate
SMILESCCOC(=O)[C@H]([C@@H](CC)c1ccccc1)N(Cc1ccccc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C28H30N2O2/c1-3-26(25-13-9-6-10-14-25)27(28(31)32-4-2)30(20-23-11-7-5-8-12-23)21-24-17-15-22(19-29)16-18-24/h5-18,26-27H,3-4,20-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyXXMWPKOZCPBRSX-SVBPBHIXSA-N
XLogP5.69
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate (CID 162413278) is ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate is CCOC(=O)[C@H]([C@@H](CC)c1ccccc1)N(Cc1ccccc1)Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate?
The InChIKey is XXMWPKOZCPBRSX-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-3-26(25-13-9-6-10-14-25)27(28(31)32-4-2)30(20-23-11-7-5-8-12-23)21-24-17-15-22(19-29)16-18-24/h5-18,26-27H,3-4,20-21H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate?
ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate has a molecular weight of 426.56 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylpentanoate is sourced from PubChem (CID 162413278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).