[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid

C32H31N3O4 — CID 67333786

IUPAC[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
SMILESO=C1[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)NC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C32H31N3O4/c36-29(27(21-23-13-5-1-6-14-23)35(32(38)39)26-19-11-4-12-20-26)28-31(37)34(22-24-15-7-2-8-16-24)30(33-28)25-17-9-3-10-18-25/h1-20,27-30,33,36H,21-22H2,(H,38,39)/t27-,28-,29-,30?/m0/s1
InChIKeyKELLKQSKEFUKCN-UNVCSADESA-N
MW521.62 g/mol
LogP4.84
Rot. Bonds9

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

[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid (PubChem CID 67333786) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
PubChem CID67333786
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid
SMILESO=C1[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)NC(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C32H31N3O4/c36-29(27(21-23-13-5-1-6-14-23)35(32(38)39)26-19-11-4-12-20-26)28-31(37)34(22-24-15-7-2-8-16-24)30(33-28)25-17-9-3-10-18-25/h1-20,27-30,33,36H,21-22H2,(H,38,39)/t27-,28-,29-,30?/m0/s1
InChIKeyKELLKQSKEFUKCN-UNVCSADESA-N
XLogP4.84
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The IUPAC name of [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid (CID 67333786) is [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid.
What is the SMILES notation for [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The canonical SMILES for [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid is O=C1[C@H]([C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)c2ccccc2)NC(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
The InChIKey is KELLKQSKEFUKCN-UNVCSADESA-N. The full InChI is InChI=1S/C32H31N3O4/c36-29(27(21-23-13-5-1-6-14-23)35(32(38)39)26-19-11-4-12-20-26)28-31(37)34(22-24-15-7-2-8-16-24)30(33-28)25-17-9-3-10-18-25/h1-20,27-30,33,36H,21-22H2,(H,38,39)/t27-,28-,29-,30?/m0/s1.
What are the key properties of [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid?
[(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid has a molecular weight of 521.62 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[(4S)-1-benzyl-5-oxo-2-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylpropan-2-yl]-phenylcarbamic acid is sourced from PubChem (CID 67333786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).