(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C32H33N3O4 — CID 101112776

About (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 101112776) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
• PubChem CID: 101112776
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
• SMILES: C[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H]([C@@H](O)c2ccco2)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C32H33N3O4/c1-23-28(26-17-10-5-11-18-26)35(32(38)33(23)2)31(37)29(30(36)27-19-12-20-39-27)34(21-24-13-6-3-7-14-24)22-25-15-8-4-9-16-25/h3-20,23,28-30,36H,21-22H2,1-2H3/t23-,28-,29+,30-/m0/s1
• InChIKey: KLVGPASBTGOPOP-SCXJKOOSSA-N
• XLogP: 5.41
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The IUPAC name of (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 101112776) is (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

What is the SMILES notation for (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The canonical SMILES for (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H]([C@@H](O)c2ccco2)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

The InChIKey is KLVGPASBTGOPOP-SCXJKOOSSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-23-28(26-17-10-5-11-18-26)35(32(38)33(23)2)31(37)29(30(36)27-19-12-20-39-27)34(21-24-13-6-3-7-14-24)22-25-15-8-4-9-16-25/h3-20,23,28-30,36H,21-22H2,1-2H3/t23-,28-,29+,30-/m0/s1.

What are the key properties of (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?

(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 523.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 101112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).