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

C29H32N2O2 — CID 162413275

IUPACethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate
SMILESCCC[C@@H](c1ccccc1)[C@@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C29H32N2O2/c1-3-11-27(26-14-9-6-10-15-26)28(29(32)33-4-2)31(21-24-12-7-5-8-13-24)22-25-18-16-23(20-30)17-19-25/h5-10,12-19,27-28H,3-4,11,21-22H2,1-2H3/t27-,28-/m0/s1
InChIKeyLLESSEPZNIWEHP-NSOVKSMOSA-N
MW440.59 g/mol
LogP6.08
Rot. Bonds11

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

ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate (PubChem CID 162413275) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate
PubChem CID162413275
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Nameethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate
SMILESCCC[C@@H](c1ccccc1)[C@@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccc(C#N)cc1
InChIInChI=1S/C29H32N2O2/c1-3-11-27(26-14-9-6-10-15-26)28(29(32)33-4-2)31(21-24-12-7-5-8-13-24)22-25-18-16-23(20-30)17-19-25/h5-10,12-19,27-28H,3-4,11,21-22H2,1-2H3/t27-,28-/m0/s1
InChIKeyLLESSEPZNIWEHP-NSOVKSMOSA-N
XLogP6.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.08
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-phenylhexanoate?
The IUPAC name of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate (CID 162413275) is ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate?
The canonical SMILES for ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate is CCC[C@@H](c1ccccc1)[C@@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate?
The InChIKey is LLESSEPZNIWEHP-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-3-11-27(26-14-9-6-10-15-26)28(29(32)33-4-2)31(21-24-12-7-5-8-13-24)22-25-18-16-23(20-30)17-19-25/h5-10,12-19,27-28H,3-4,11,21-22H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate?
ethyl (2S,3S)-2-[benzyl-[(4-cyanophenyl)methyl]amino]-3-phenylhexanoate has a molecular weight of 440.59 g/mol, XLogP of 6.08, 11 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-phenylhexanoate is sourced from PubChem (CID 162413275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).