[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid

C31H37N3O4 — CID 67333217

IUPAC[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
SMILESCCCCC1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C31H37N3O4/c1-3-4-20-27-32-28(30(36)33(27)22(2)24-16-10-6-11-17-24)29(35)26(21-23-14-8-5-9-15-23)34(31(37)38)25-18-12-7-13-19-25/h5-19,22,26-29,32,35H,3-4,20-21H2,1-2H3,(H,37,38)/t22-,26-,27?,28-,29-/m0/s1
InChIKeyAXARPBDZIOSTFN-AYXFTEQWSA-N
MW515.65 g/mol
LogP5.22
Rot. Bonds11

About [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid

[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid (PubChem CID 67333217) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
PubChem CID67333217
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
SMILESCCCCC1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)C(=O)N1[C@@H](C)c1ccccc1
InChIInChI=1S/C31H37N3O4/c1-3-4-20-27-32-28(30(36)33(27)22(2)24-16-10-6-11-17-24)29(35)26(21-23-14-8-5-9-15-23)34(31(37)38)25-18-12-7-13-19-25/h5-19,22,26-29,32,35H,3-4,20-21H2,1-2H3,(H,37,38)/t22-,26-,27?,28-,29-/m0/s1
InChIKeyAXARPBDZIOSTFN-AYXFTEQWSA-N
XLogP5.22
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid 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 [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The IUPAC name of [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid (CID 67333217) is [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid.
What is the SMILES notation for [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The canonical SMILES for [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid is CCCCC1N[C@@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)C(=O)N1[C@@H](C)c1ccccc1.
What is the InChIKey of [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The InChIKey is AXARPBDZIOSTFN-AYXFTEQWSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-3-4-20-27-32-28(30(36)33(27)22(2)24-16-10-6-11-17-24)29(35)26(21-23-14-8-5-9-15-23)34(31(37)38)25-18-12-7-13-19-25/h5-19,22,26-29,32,35H,3-4,20-21H2,1-2H3,(H,37,38)/t22-,26-,27?,28-,29-/m0/s1.
What are the key properties of [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
[(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid has a molecular weight of 515.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(4S)-2-butyl-5-oxo-1-[(1S)-1-phenylethyl]imidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 67333217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).