[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C22H26N2O4S — CID 7439216

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CCCCC1
InChIInChI=1S/C22H26N2O4S/c25-20(23-17-10-5-2-6-11-17)15-28-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-29-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyITFYCOPKTFEQNI-SFHVURJKSA-N
MW414.53 g/mol
LogP3.08
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 7439216) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID7439216
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CCCCC1
InChIInChI=1S/C22H26N2O4S/c25-20(23-17-10-5-2-6-11-17)15-28-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-29-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyITFYCOPKTFEQNI-SFHVURJKSA-N
XLogP3.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 7439216) is [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is ITFYCOPKTFEQNI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-20(23-17-10-5-2-6-11-17)15-28-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-29-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 414.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 7439216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).