3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine

C33H35ClN4O5 — CID 146234559

IUPAC3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C17H15ClN2O5.C16H20N2/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);1-10,17-18H,11-14H2/t10-;/m1./s1
InChIKeyQJQBZZONEKVOGI-HNCPQSOCSA-N
MW603.12 g/mol
LogP5.82
Rot. Bonds13

About 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine

3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine (PubChem CID 146234559) has the molecular formula C33H35ClN4O5 and a molecular weight of 603.12 g/mol. Its IUPAC name is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine.

Molecular Properties

Compound Name3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine
PubChem CID146234559
Molecular FormulaC33H35ClN4O5
Molecular Weight603.12 g/mol
Exact Mass602.23
IUPAC Name3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C17H15ClN2O5.C16H20N2/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);1-10,17-18H,11-14H2/t10-;/m1./s1
InChIKeyQJQBZZONEKVOGI-HNCPQSOCSA-N
XLogP5.82
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine?
The IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine (CID 146234559) is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine.
What is the SMILES notation for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine?
The canonical SMILES for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine is C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.c1ccc(CNCCNCc2ccccc2)cc1.
What is the InChIKey of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine?
The InChIKey is QJQBZZONEKVOGI-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H15ClN2O5.C16H20N2/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2-4,6,8-10H,5,7H2,1H3,(H,21,22);1-10,17-18H,11-14H2/t10-;/m1./s1.
What are the key properties of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine?
3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine has a molecular weight of 603.12 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid;N,N'-dibenzylethane-1,2-diamine is sourced from PubChem (CID 146234559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).