[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate

C32H30ClN3O5 — CID 146234529

IUPAC[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)OC(Cc3ccccc3)NCc3ccccc3)c2cc1Cl)c1ccccn1
InChIInChI=1S/C32H30ClN3O5/c1-22(26-14-8-9-16-34-26)39-28-20-29-27(19-25(28)33)36(32(38)40-29)17-15-31(37)41-30(18-23-10-4-2-5-11-23)35-21-24-12-6-3-7-13-24/h2-14,16,19-20,22,30,35H,15,17-18,21H2,1H3/t22-,30?/m1/s1
InChIKeyXEGOGQUNZAULGQ-VWRCBCJMSA-N
MW572.06 g/mol
LogP6.07
Rot. Bonds12

About [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate

[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate (PubChem CID 146234529) has the molecular formula C32H30ClN3O5 and a molecular weight of 572.06 g/mol. Its IUPAC name is [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate.

Molecular Properties

Compound Name[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate
PubChem CID146234529
Molecular FormulaC32H30ClN3O5
Molecular Weight572.06 g/mol
Exact Mass571.19
IUPAC Name[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)OC(Cc3ccccc3)NCc3ccccc3)c2cc1Cl)c1ccccn1
InChIInChI=1S/C32H30ClN3O5/c1-22(26-14-8-9-16-34-26)39-28-20-29-27(19-25(28)33)36(32(38)40-29)17-15-31(37)41-30(18-23-10-4-2-5-11-23)35-21-24-12-6-3-7-13-24/h2-14,16,19-20,22,30,35H,15,17-18,21H2,1H3/t22-,30?/m1/s1
InChIKeyXEGOGQUNZAULGQ-VWRCBCJMSA-N
XLogP6.07
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate?
The IUPAC name of [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate (CID 146234529) is [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate.
What is the SMILES notation for [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate?
The canonical SMILES for [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate is C[C@@H](Oc1cc2oc(=O)n(CCC(=O)OC(Cc3ccccc3)NCc3ccccc3)c2cc1Cl)c1ccccn1.
What is the InChIKey of [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate?
The InChIKey is XEGOGQUNZAULGQ-VWRCBCJMSA-N. The full InChI is InChI=1S/C32H30ClN3O5/c1-22(26-14-8-9-16-34-26)39-28-20-29-27(19-25(28)33)36(32(38)40-29)17-15-31(37)41-30(18-23-10-4-2-5-11-23)35-21-24-12-6-3-7-13-24/h2-14,16,19-20,22,30,35H,15,17-18,21H2,1H3/t22-,30?/m1/s1.
What are the key properties of [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate?
[(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate has a molecular weight of 572.06 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(benzylamino)-2-phenylethyl] 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 146234529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).